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NEW GLOBAL ON-LINE RESOURCE TO REVOLUTIONIZE

Last Updated on Monday, 19 June 2006 02:44 Written by admin Monday, 19 June 2006 02:44

A unique on-line business solution is set to revolutionize the outsourcing of services from the pharmaceutical, fine chemical and biotechnology industries.

Optima Procurement Solutions has launched its “OptimaCRO” on-line resource, tailored specifically for this business sector, and aims to become the single point of reference for BioPharma outsourcing on a global scale.

Optima’s dedicated and secure portal will enable worldwide procurement of services for the industry. BioPharma clients can control either global “sealed bid” events, or a reverse auction system, and can drastically improve efficiency and cost-savings in securing their outsourcing needs.

BioPharma partners from around the world will have free access to company information provided by contract research organisations (CRO’s), identifying those that can best serve their needs – be that in Europe, the Americas or Asia.

Dr. Steve Allin, outsourcing advisor to OPS, has first hand experience of the requirements of the pharmaceutical and biotechnology industries, and also of the ongoing global search for business that is carried out by contract research organizations (CRO’s), having been a Founder of UK-based research services company Charnwood Molecular Ltd.

“With OptimaCRO, our BioPharma partners can develop their own unique list of preferred CRO suppliers that will have on-line access to individual project descriptions offered for tender, thereby opening up a project to only a handful of CRO’s, or potentially to the entire global CRO community.”

“We can protect the identity of our BioPharma client, so that bids received for projects will be blind and therefore an open and fair reflection of the current market.”

“Alternatively, rather than an acting as a global marketplace, we can customize our unique software to form a bespoke, in-house system for individual companies, should that be preferred.”

“Since we will act as a global “Introduction Agency,” our resource will greatly benefit CRO’s by serving as a new business development tool, generating interest in their fields of expertise from clients in new geographical areas and business arenas that were previously out of reach, effectively cutting business development costs.”

The OptimaCRO portal will also serve as a useful forum for individual researchers, highlighting a range of valuable business contacts and detailing information including upcoming conferences with links to conference organisers, sources of equipment, reagent and screening compound suppliers, and a recruitment section.

“It is a system that will explore a new world of opportunity for our BioPharma partners and for their suppliers, and provide a comprehensive and rewarding service to both.”

 

Registration for BioPharma clients and CRO’s to use the OptimaCRO system is free of charge.

 

To learn more about Optima Procurement Solutions, the online OptimaCRO resource and the application of our unique software package to other business sectors, please feel free to contact us.

 

London 020 7193 8785

Boston 617 381 4822

San Diego 619 618 0294

Hong Kong 8121 0944

Email: info@optimaCRO.com

Take a look at: www.OptimaCRO.com

Posted under ChemInformatics, Press Releases  |  Comments Off

Elsevier MDL and Key Organics partner to improve chemical sourcing

Last Updated on Wednesday, 10 May 2006 12:07 Written by admin Wednesday, 10 May 2006 12:07

San Ramon, CA, May 8, 2006 – Elsevier MDL, producer of the MDL® Available Chemicals Directory and MDL® Screening Compounds Directory databases, and Key Organics Ltd., a leading supplier of screening compounds and chemical building blocks, have partnered in an effort to provide improved access to timely, accurate information for chemical sourcing and procurement for pharmaceutical, biotechnology and chemistry researchers.

Through its Bionet Research Intermediates catalog, Key Organics supplies novel building blocks for customers to utilize within their discovery chemistry programs. “By working closely with Elsevier MDL, we’re able to ensure that customers are viewing accurate information in Available Chemicals Directory, the most widely used sourcing database,” says Dr. Colin Piper, Business Development Manager, Key Organics.

“Chemists rely on the unmatched coverage of MDL Available Chemicals Directory to find compounds from suppliers, including specialty suppliers, from around the globe,” said Trevor Heritage, Senior Vice President and Chief Science Officer at Elsevier MDL. “For this reason, currency and accuracy are paramount. Our partnership with Key Organics facilitates regular updates of their latest products, including unique compounds that aren’t available elsewhere.”

The partnership between the companies includes an exchange of information that makes it easy and quick for mutual customers to order products from Key Organics using the MDL number from the databases.

The structure-searchable Available Chemicals Directory and the Screening Compounds Directory databases from Elsevier MDL compile detailed product and pricing information for millions of chemical products from hundreds of suppliers around the globe. The databases are accessible via the online DiscoveryGate® platform (allowing researchers to view chemical sourcing information linked with synthetic methodology, bioactivity, metabolism, toxicity, and health and safety information) and are available for in-house installation. Researchers can also leverage the value of Available Chemicals Directory and close supplier relationships with companies like Key Organics through the new MDL® Logistics application, a cradle-to-grave solution for sourcing reagents and managing in-house chemical inventories.

About Key Organics Ltd.

Key Organics was formed in 1986, supplying schemes of novel small-molecule chemistry to customers under confidentiality agreements. Over the last 20 years Key has provided companies worldwide with screening compounds, building blocks and chemistry services. In recent years custom and contract synthesis and lead optimization programs have become an increasingly important part of Key Organics business for clients worldwide. Based at a well-equipped multi-lab site in Camelford, Cornwall, UK, Key Organics employs graduate and Ph.D. chemists, including medicinal chemists, with experience in a wide range of chemical techniques and technologies. Key Organics is able to supply milligram to kilogram quantities of compounds to a high specification. For more information visit www.keyorganics.ltd.uk.

About Elsevier MDL

Elsevier MDL provides informatics, database and workflow solutions that accelerate successful life sciences R&D by improving the speed and quality of scientists’ decision making. Researchers around the world depend on Elsevier MDL for innovative and reliable discovery informatics software solutions and services augmented by 400 Elsevier chemistry and life sciences journals and related products. For more information, visit www.mdl.com. Elsevier is a world-leading publisher of scientific, technical and medical information products and services. For more information visit www.elsevier.com.

Elsevier is part of Reed Elsevier Group plc, a world-leading publisher and information provider. Reed Elsevier’s ticker symbols are REN (Euronext Amsterdam), REL (London Stock Exchange), RUK and ENL (New York Stock Exchange). For more information visit www.reedelsevier.com.

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MDL, DiscoveryGate and Available Chemicals Directory are registered trademarks or trademarks of MDL Information Systems, Inc. (‘Elsevier MDL’) in the United States. All rights reserved. All other trademarks mentioned in this document are the property of their respective owners.

Posted under ChemInformatics, Collaborations, Compound Libraries, Diversity Libraries, Drug-Like Compounds, Europe, Medicinal Chemistry, Natural Products, North America, Press Releases  |  Comments Off

Metabolomics software to aid in drug discovery

Last Updated on Thursday, 4 May 2006 06:13 Written by admin Thursday, 4 May 2006 06:13

Bio-Rad Laboratories and Infometrix have announced plans to release the KnowItAll informatics system, metabolomics edition, integrating Infometrix’s Pirouette chemometrics technology with Bio-Rad’s award-winning KnowItAll platform, databases and NMR (nuclear magnetic resonance) tools. The KnowItAll informatics system, metabolomics edition is the world’s first end-to-end informatics and chemometrics system for metabolomics research. ‘The KnowItAll metabolomics edition leverages Bio-Rad’s rich history of spectroscopic and cheminformatics technologies with our recent successes in the ADME/Tox market,’ said Gregory Banik, Bio-Rad’s Informatics Division general manager.

Article

Posted under ChemInformatics, Collaborations  |  Comments Off

New Target in the War on Cancer Ready to Download to Your Computer

Last Updated on Thursday, 13 April 2006 05:47 Written by admin Thursday, 13 April 2006 05:47

In the news release, New Target in the War on Cancer Ready to Download to Your Computer, issued earlier today by The Rothberg Institute for Childhood Diseases over PR Newswire, we are advised by the company that the subhead, should read “‘We’re excited to have a target that anyone can download to their personal computer that will allow them to participate in the development of drugs for both tuberous sclerosis and cancer,’ says Wolfgang Hinz, head of Computational Chemistry at The Rothberg Institute.” rather than “‘It’s only fitting that a distributed computer platform allows global participation to potentially prevent a global pandemic,’ says Wolfgang Hinz, head of Computational Chemistry at The Rothberg Institute” as originally issued inadvertently.

New Target in the War on Cancer Ready to Download to Your Computer

Largest volunteer computer-based drug design project allows you to contribute to the search for drugs for Tuberous Sclerosis and other childhood diseases’It’s only fitting that a distributed computer platform allows global participation to potentially prevent a global pandemic,’ says Wolfgang Hinz, head of Computational Chemistry at The Rothberg Institute

GUILFORD, Conn., April 13 /PRNewswire/ — The Rothberg Institute for Childhood Diseases (TRI), a non-profit research institute devoted to discovering and developing drugs to treat childhood diseases, today announced the release of a new target that may be key to both fighting tuberous sclerosis and cancer. Tuberous sclerosis is a genetic disorder that may serve as a Rosetta stone for understanding cancer. Individuals can download free software to their personal computers that allows them to contribute to the largest search ever for drugs for childhood diseases. The CommunityTSC project is comprised of 40,000 volunteers and their computers in 93 countries working to identify new drugs to fight TSC and other childhood disorders.

The CommunityTSC project uses software developed at The Rothberg Institute. This software models potential drug targets and computationally tests the binding of drug candidates to these targets in order to identify promising potential drugs. The process is akin to searching through a collection of keys (drug candidates) to find the one that will fit a specific lock (target protein). Each user that downloads the software, gets one target at a time, and a set of 20 to 100 drug candidates. Using the idle time on their computer, the software tests one drug candidate at a time against the target, and sends back to central servers at The Rothberg Institute the drug candidate that has the best chance of working against the target. Results from the over 40,000 volunteers are then ranked, with the best candidates being selected for further evaluation. CommunityTSC’s top candidates are studied in leading academic centers working with The Rothberg Institute (TRI), including Harvard, Yale, and Fox Chase Cancer Center.

The introduction of the latest TSC target, Ras homolog enriched in brain (Rheb), is an exciting advance in TRI’s dedicated efforts in fighting TSC. The overexpression of Rheb has been shown to result in unusual overgrowth of various tissues, and is believed to be central to the growth processes underlying tumorgenesis. The continued identification and sharing of target proteins associated with TSC allows the CommunityTSC project to most effectively leverage the massive computer resources of its dedicated user community in finding new drug treatment options for this life-threatening disease.

Background on TSC

Tuberous sclerosis complex (TSC) is a genetic disorder characterized by the presence of benign tumors, known as hamartomas, which occur in many tissues and organs, including the brain, eyes, kidney, heart, lungs, and skin. During the first few years, the severity of TSC can range from mild skin abnormalities to severe epilepsy, mental retardation, autism, or attention deficit-hyperactivity disorder. In recent years significant advances in the understanding of the underlying cause of TSC has been made. In particular, the mutable genes (TSC1 and TSC2) responsible for the condition were identified, and the role of their respective gene products (harmatin and tuberin) explored. Interestingly, the animal models first used to formulate our modern understanding of cancer (Knudson’s two hit hypothesis) were later identified as a mutation in one of the two TSC genes. The same genes that lead to TSC in children. In addition, the first description of autism was in a TSC patient. Hamartomas are lumps of disorganized, but differentiated, cells, which in the case of TSC, can but rarely progress to malignancy. Three common and life- threatening manifestations of the disease are renal angiomyolypomas (AMLs), which can lead to kidney failure; lymphangioleiomyomatosis (LAM), a growth that occurs only in women and can require a lung transplant; and subependymal giant cell astrocytomas (SEGAs), growths that can require brain surgery.

Background on CommunityTSC

The CommunityTSC project uses TSC-relevant proteins identified by TRI and sponsored collaborators at Harvard Medical School, Yale Medical School, Fox Chase Cancer Center, and other leading institutions as therapeutic targets for computational screening. The targets are screened against all commercially available drug-like chemical entities (an estimated 2.5 million potential therapeutics) to prioritize the compounds to be tested in the laboratory both at TRI and collaborating academic institutions worldwide. To date, six targets have been identified and are currently screened by a user-community in excess of 40,000 members, in 93 countries.

About the Rothberg Institute for Childhood Diseases

The Rothberg Institute for Childhood Diseases is a private, non-profit research institution dedicated to discovering and developing therapeutics for tuberous sclerosis complex (TSC) and other childhood diseases. TSC is a genetic disorder as well as a Rosetta stone for understanding cancer and causes benign tumors in the brain, eyes, heart, kidney, skin, and lungs. The Rothberg Institute operates at the intersection of molecular biology, chemistry, nanotechnology, and computer science. The Rothberg Institute collaborates with academic laboratories at Yale, Harvard, and the Fox Chase Cancer Institute through the Rothberg Award for Courage in Research. For more information on TSC and the Rothberg Courage Award see http://www.childhooddiseases.org. The Rothberg Institute is located in Guilford, CT. To help make drugs for TSC and other childhood cancers download free software at http://www.childhooddiseases.org

Posted under Cancer Research, ChemInformatics, Press Releases  |  Comments Off

Dow AgroSciences Extends Research Collaboration with Locus Pharmaceuticals

Last Updated on Tuesday, 7 February 2006 04:46 Written by admin Tuesday, 7 February 2006 04:46

Locus Pharmaceuticals, Inc., a computationally-based drug design and development company, announced today the continuation of its multi-stage research collaboration with Dow AgroSciences LLC, a subsidiary of The Dow Chemical Company (NYSE:DOW), focused on agrochemicals and biotechnology innovation. The collaboration involves the application of Locus’ proprietary computational technologies to design and develop novel small molecules to treat fungal targets identified by Dow AgroSciences. Financial and other terms of the agreement have not been disclosed. However, if the collaboration is successful, Locus will realize certain milestones and royalties and will have an exclusive option to human therapeutic applications.

“We are delighted that Dow AgroSciences will be moving to the next stage in the collaboration we entered into just over a year ago,” said Jeffrey S. Wiseman, Ph.D., Vice President, Technology & Informatics at Locus. “This project has been technically challenging since we have needed to compute binding to a protein with more than 1,400 residues, which may well be the largest protein surface ever comprehensively sampled for drug binding calculations.”

“We are very pleased with the progress of our collaboration with Locus and, in particular, the large increase in potency achieved in the first round of chemical designs compared to known leads,” said Dr. Bill Kleschick, director of Discovery Research at Dow AgroSciences. “We look forward to moving to Stage II where we will be working with Locus to optimize these designs.”

Locus’ core technology is fragment-based, computational drug design which Locus has combined with highly integrated medicinal chemistry and biology capabilities.

Starting with a protein crystal structure, an in silico collection of 40,000 molecular fragments and one of the world’s largest privately-owned Linux-based supercomputer clusters, Locus identifies optimum ligand binding sites on protein targets and computes the binding affinity of molecular fragments to these sites. The fragments are then assembled computationally into drug candidates with accurately predicted binding potency. Other Locus technologies model physically realistic, long-range timescales of protein motion and incorporate appropriate chemical properties. The result is a ‘virtual library’ of drug candidates that exceeds the size and diversity of any physical screening library by orders of magnitude. Because of the speed and accuracy with which these virtual libraries are constructed and evaluated, Locus typically needs to synthesize only hundreds of compounds to generate highly potent lead molecules.

About Locus Pharmaceuticals

Locus Pharmaceuticals, Inc. is a world leader in computational drug design. These proprietary computational approaches are combined with in-house expertise in chemistry, biology and crystallography to create a fully integrated drug discovery and development platform.

Locus’ internal development programs are focused on oral drug therapies for humans that address major unmet medical needs, principally in cancer and inflammation. Locus expects to file an IND early this year for LP-261, Locus’ lead oncology compound. In its inflammation program, Locus created uniquely selective p38 inhibitors that target an allosteric binding site rather than the ATP site, which may offer an improved safety profile compared to other p38 compounds under development. Earlier stage projects include a program to develop multi-kinase inhibitors, a Heat Shock Protein 90 program which is being conducted in a collaboration with the National Cancer Institute (NCI) and a gp41 program for AIDS/HIV. All of the Company’s development programs emanate from its computational technology. Locus is privately-held. Visit www.locuspharma.com for more information.

About Dow AgroSciences

Dow AgroSciences LLC, based in Indianapolis, Indiana, USA, is a global leader in providing pest management and biotechnology products that improve the quality and quantity of the earth’s food supply and contribute to the health and quality of life of the world’s growing population. Dow AgroSciences has approximately 5,500 people in more than 50 countries dedicated to its business, and has worldwide sales of US $3.4 billion. Dow AgroSciences is a wholly owned subsidiary of The Dow Chemical Company. For more information about Dow AgroSciences, visit www.dowagro.com.

Posted under ChemInformatics, Collaborations, Medicinal Chemistry, North America, Press Releases, Research Projects  |  Comments Off

OncoTherapy Science (OTS) announced on February 1 that it has signed a joint research agreement with Carna Biosciences (CARNA) and CrystalGenomics (CG).

Last Updated on Monday, 13 February 2006 05:16 Written by admin Wednesday, 1 February 2006 04:59

Tokyo, Feb 1, 2006 (JCN) – OncoTherapy Science (OTS) announced on February 1 that it has signed a joint research agreement with Carna Biosciences (CARNA) and CrystalGenomics (CG).

The three companies will collaborate in searching low-molecular compounds that inhibit the activities of two different cancer-specific protein kinases possessed by OTS. Specifically, CARNA will be in charge of protein expression, assay formulation and screening while CG will handle virtual screening of compounds, compound library creation and X-ray crystallographic analysis.

Further, using the newly-identified low-molecular compounds, the three companies will strive to develop compound candidates for cancer treatment. The partners will co-own rights to the new compounds, but OTS will be in charge of commercializing them.

Source: JCNnetwork

Posted under Asia, Cancer Research, ChemInformatics, HT Screening, Press Releases  |  Comments Off

New Release Genedata Screener Improves Strategy for High Throughput Screening Analysis

Last Updated on Wednesday, 11 January 2006 09:21 Written by admin Wednesday, 11 January 2006 09:21

BASEL, Switzerland, January 11 2006 – Genedata announces the release of Genedata Screener® 4.0, an open and scalable solution for high throughout screening (HTS) analysis. The software now boasts a well documented public application programming interface (API) and advanced procedures for analyzing high content screening data.

“We’ve created a powerful and straightforward strategy for validating data quality and pinpointing the most promising lead compounds”, says Dr. Michael Lindemann, Business Head Genedata Screener. The software handles high content screening data and consolidates Screener’s strengths in compound potency measurement using dose-response curve fitting.

New features include an API to link Screener’s database resources with the client’s existing corporate information portals. The release has new sorting and filtering capabilities that have been specially developed for lead discovery and compound validation.

“Screener 4.0 addresses recent moves in HTS towards cellular systems, biomolecular aspects of ADMET, and functional genomics”, explained Dr. Stephan Heyse, Project Head Genedata Screener. Genedata has honed its competencies in high content screening data analysis. It recently issued a joint statement with Evotec Technologies describing a high throughput solution for imaging screens. These features have been integrated into the 4.0 release.

Screener’s open architecture facilitates tight IT integration without costly customization. Dr. Lindemann added, “Our technologies bring benefit to focused screening campaigns in specific therapeutic areas as well as large scale screening operations”.

Contact Genedata

Dr. Tobe Freeman
Manager Public Relations
Phone +41 61 697 8510
Fax +41 61 697 7244
tobe.freeman@genedata.com
www.genedata.com

About Genedata Genedata specializes in computational solutions for life science research, drug discovery, and drug development. The Company combines a comprehensive, scientifically validated computational platform with expert scientific consulting services to provide tailor-made solutions for specific applications and multiple therapeutic areas. Founded in 1997 as a spin-off from Novartis, the Company is privately held and has grown to an interdisciplinary, international team of dedicated experts. Genedata is headquartered in Basel (Switzerland) with subsidiaries and branch offices in Munich (Germany), San Francisco (USA), and Boston (USA). The Company is also represented by Infocom Corporation (Japan), DigiGenomics (Taiwan), and Research Instruments (Singapore, Malaysia)

Disclaimer The statements in this press release that relate to future plans, events or performance are forward-looking statements that involve risks and uncertainties, including risks associated with uncertainties related to contract cancellations, developing risks, competitive factors, uncertainties pertaining to customer orders, demand for products and services, development of markets for the Company’s products and services. Readers are cautioned not to place undue reliance on these forward-looking statements, which speak only as of the date hereof. The Company undertakes no obligation to release publicly the result of any revisions to these forward-looking statements that may be made to reflect events or circumstances after the date hereof or to reflect the occurrence of unanticipated events.

Posted under ChemInformatics, Europe, HT Screening, Press Releases  |  Comments Off

New Generation Drug Discovery Software Enters Market

Last Updated on Wednesday, 30 November 2005 04:54 Written by quantumpharma Wednesday, 30 November 2005 04:43

Quantum 3.1 is a suite of drug discovery software for Linux and Windows designed to enhance stages of drug discovery workflows, such as target identification, drug hit identification, lead identification and lead optimization.

The Quantum software was developed using a new paradigm in molecular modeling – applying quantum and molecular physics instead of statistical scoring-function-like and QSAR-like methods.

The key benefit of Quantum is the outstanding precision of molecular modeling and calculations. Using Quantum 3.1, researchers can calculate the IC50 of protein-ligand and protein-protein complexes, perform ligand docking, perform virtual screening of small-molecule libraries, analyze large-scale protein movements, perform de novo drug design and calculate the solvation energy and solubility.

Quantum 3.1 also helps detect potential moderate-to-serious adverse activity, additional unexpected activity and broad relative selectivity for a library of compounds by screening them against several hundred ADME/TOX-associated proteins.

The Mutagenesis module of Quantum 3.1 provides an interface for changing the protein sequence at specific sites through alterations to its amino acids and predicts changes in the bioactivity after mutations.

The Quantum software was successfully applied in different in-house and collaborative drug discovery projects of Quantum Pharmaceuticals. As a result of applying Quantum software, the range of the novel chemical inhibitor classes were discovered for disease targets, including HIV-I integrase (AIDS), Beta-Secretase (Alzheimer’s disease), Human Neutrophil Elastase (CF, COPD), FtsZ (TB) and some others. Quantum technology has demonstrated itself to be very effective in creating revolutionary new medicine, and it has demonstrated its ability to discover new classes of inhibitors.

The free demo version of Quantum 3.1 can be downloaded from Quantum’s web site.

About Quantum Pharmaceuticals

Quantum Pharmaceuticals, the leader in drug discovery technology, serves the life sciences industry and research community by providing top-of-the-line drug discovery products and services.

Since 2002 Quantum Pharmaceuticals has been developing its superior proprietary computer-based molecular modeling technology. The Quantum technology includes the latest achievements in the fields of physics, mathematics and chemistry. It demonstrates outstanding speed and accuracy of affinity calculations using fast quantum calculations which take into account the full flexibility of molecules, solvation effects and entropy contribution. This provides unprecedented possibilities for drug discovery.

The headquarters of Quantum Pharmaceuticals is in Moscow, and its worldwide distribution network is expanding.

www.q-pharm.com

Posted under ChemInformatics, Europe, New Products, Press Releases  |  Comments Off

CHEMAXON SUPPORTS OPEN SOURCE CHEMICAL INVENTORY APPLICATION FOR UNIVERSITIES

Last Updated on Monday, 14 November 2005 01:37 Written by admin Monday, 14 November 2005 01:37

November 14th, 2005, Budapest, Hungary: ChemAxon, a software solutions provider for life sciences, announced the free provision of licenses for university users of an open source chemical inventory web application provided by Chemicalinventory.org.

Chemicalinventory.org is an open source project initiated by Dann Vestergaard and Claus Stie Kallesoe as a thesis project at their Post Graduate IT Diploma studies. Dann Vestergaard has experience as a LIMS supporter in a Danish Pharmaceutical Company but is now a full time programmer. Claus Stie Kallesoe is trained as a Medicinal Chemist and has been working with Discovery Informatics in a Danish Pharmaceutical company since 2000.

Chemicalinventory is a web application that manages the chemical stock in a laboratory-, production- or other facilities, where chemicals must be safely stored, easily found and tracked. This inventory solution is relevant to any facility which stores chemicals and is currently (since 2003) productive at The Danish University of Pharmaceutical Sciences with 70 users.

The structure input, search and visualization components of Chemicalinventory are provided by ChemAxon’s Marvin editor and viewer and JChem Base chemical search and database management tools. As a developer toolkit, with a full application programming interface (API), these tools are optimal for integrating into larger solution applications where ongoing development is a key to the application utility.

ChemAxon’s support for the chemical inventory application allows university users to receive free licenses to enable the application in their laboratories. The free provision to universities is a part of ChemAxon’s ‘Powered by Academic Package’ program where any educational establishment can receive licenses and support for all ChemAxon products at no charge. Launched last year the program has so far attracted over 270 participants. For more information or for applying to license ChemAxon’s toolkits for Chemicalinventory or your academic teaching or research please visit http://www.chemaxon.com/forum/ftopic193.html

About Chemicalinventory.org
To find out more, download or join the development of Chemicalinventory please visit http://www.chemicalinventory.org or visit the SourceForge.net location at http://sourceforge.net/projects/chi

About ChemAxon
ChemAxon is a leader in providing Java based chemical software development platforms for the biotechnology and pharmaceutical industries. With core capabilities including structure visualization and management, property prediction, virtual synthesis, screening and drug design, ChemAxon focuses upon active interaction with users and core portability to create powerful, cost effective cross platform solutions and programming interfaces to power modern cheminformatics and chemical communication. For more information please visit http://www.chemaxon.com

Posted under ChemInformatics, Education, Europe  |  Comments Off

New Generation Drug Discovery Software Enters Mark

Last Updated on Thursday, 27 October 2005 09:00 Written by admin Thursday, 27 October 2005 09:00

Quantum Pharmaceuticals writes: Quantum Pharmaceuticals is issuing its first commercial release of research software that is expected to speed up pharma R&D radically and irrevocably change the drug discovery software market.
Quantum 3.1 is a suite of drug discovery software for Linux and Windows designed to enhance stages of drug discovery workflows, such as target identification, drug hit identification, lead identification and lead optimization.

The Quantum software was developed using a new paradigm in molecular modeling – applying quantum and molecular physics instead of statistical scoring-function-like and QSAR-like methods.

The key benefit of Quantum is the outstanding precision of molecular modeling and calculations. Using Quantum 3.1, researchers can calculate the IC50 of protein-ligand and protein-protein complexes, perform ligand docking, perform virtual screening of small-molecule libraries, analyze large-scale protein movements, perform de novo drug design and calculate the solvation energy and solubility.

Quantum 3.1 also helps detect potential moderate-to-serious adverse activity, additional unexpected activity and broad relative selectivity for a library of compounds by screening them against several hundred ADME/TOX-associated proteins.

The Mutagenesis module of Quantum 3.1 provides an interface for changing the protein sequence at specific sites through alterations to its amino acids and predicts changes in the bioactivity after mutations.

The Quantum software was successfully applied in different in-house and collaborative drug discovery projects of Quantum Pharmaceuticals. As a result of applying Quantum software, the range of the novel chemical inhibitor classes were discovered for disease targets, including HIV-I integrase (AIDS), Beta-Secretase (Alzheimer’s disease), Human Neutrophil Elastase (CF, COPD), FtsZ (TB) and some others. Quantum technology has demonstrated itself to be very effective in creating revolutionary new medicine, and it has demonstrated its ability to discover new classes of inhibitors.

The free demo version of Quantum 3.1 can be downloaded from Quantum’s web site.

Posted under ChemInformatics, HT Screening, North America  |  Comments Off

TimTec announces 10-year anniversary

Last Updated on Wednesday, 19 October 2005 12:38 Written by admin Monday, 17 October 2005 01:20

October 17, 2005

TIMTEC INC, Delaware—TimTec Inc. is expressing customer and business partner appreciation as the company marks 10-years anniversary on the market of early drug-discovery.

Ten years in business, TimTec has matured into an internationally recognized expert in comprising diversity and targeted library collections tailored to fit drug discovery trends. Presently the company features its premier libraries: grand in diversity screening collection ActiMol-25K, 50K, or 70K; drug-like and diverse in chemotypes ActiProbe-10K; attractive in price and value ScreenStart-5K; Natural Product Library of pure compounds and plant extract; and targeted libraries (Kinase Modulators, GPCR Ligands, Anti-infectives, Potassium Channel Modulators, and Protease Inhibitors).

TimTec maintains extensive network of partners and suppliers worldwide to ensure the delivery of best products and services to its customers. MyriaScreen Diversity Collection of compounds with distinct drug-like properties is the successful result of the collaboration with Sigma-Aldrich Corporation.

TimTec , Inc. evolved from a venture started by the Zelinsky Institute of Organic Chemistry (ZIOC) in Russia in the late 1980’s. Tremendous growth opportunities in the bio-based industry prompted the management to establish operations in U.S. and expand further servicing customers world-wide. In 1995 the company incorporated in DE. During this timeframe the company had grown its product lines to include organic and synthetic compounds for HTS, building blocks, natural products, biotinylation reagents, specialty chemicals, chromatography columns, packing material, and chemical database management software. TimTec offers custom synthesis, quality control, and full service compound management services. TimTec goes on servicing bio-based industry research always remaining flexible to accommodate custom needs and requirements.

For further information please contact:

TimTec Inc
301 A Ruthar Drive
Newark DE 19711
Tel 302 292 8500
Fax 302 292 8520
info@timtec.net

http://www.timtec.net
http://www.buyreagents.com

Posted under ChemInformatics, Compound Libraries, Diversity Libraries, Drug-Like Compounds, North America, Press Releases, Targeted Libraries, USA and Canada  |  Comments Off

PROUS SCIENCE SELECTS CHEMAXON TO EXTEND ONLINE KNOWLEDGE MINING

Last Updated on Friday, 14 October 2005 04:24 Written by admin Friday, 14 October 2005 04:24

October 14th, 2005. Budapest, Hungary, and Barcelona, Spain: ChemAxon, a
software solutions provider for life sciences, today announced agreement
with Prous Science for the provision of ChemAxon’s JChem Cartridge
cheminformatics suite and Marvin, its Java-based structure editor and
viewer, for Prous Science web-based content products. The agreement
outlines the use of ChemAxon software initially within the Prous Science
Integrity® drug discovery and development portal.

Arriving in 2000, ChemAxon’s JChem suite has quickly become a leading
cheminformatics platform development toolkit enabling powerful searching
of mixed structural and nonstructural data. Based entirely in Java, the
suite is platform-independent, and for Marvin, the structure editor and
viewer element, means straightforward browser-based operation for online
interaction and delivery.

As a resource for empowering drug R&D activities and following the
progress of new chemical entities through the discovery and development
pipeline, Prous Science Integrity® reflects trends in pharmaceutical and
biotech research during the last 25 years. Integrity®’s more than
220,000 compounds offer comprehensive coverage of the most significant
discoveries in modern medicinal chemistry and biology as related to
drugs and therapeutics, along with a range of powerful tools to search,
filter and find relationships within the extensive content available.
Along with basic product information, Integrity® offers a wide array of
complementary data on experimental pharmacology, pharmacokinetics,
organic synthesis and targets, among other fields, allowing
investigators to originate new hypotheses in the discovery and
development of better and safer drugs. Since its introduction in 2001,
Integrity® has been adopted by major pharmaceutical and biotechnology
companies worldwide and by academic and health-care institutions to
drive knowledge creation, target mission-critical milestones, and
support strategic decisions in drug R&D.

The addition of the JChem suite functionality to the Integrity® portal,
now available, offers users new options for structure searching. The
integration of Marvin allows users to build complex, structure-based
queries directly from their browser window without the need for special
plugins or user native software.

Dr. Ferenc Csizmadia, CEO of ChemAxon, said, “We are happy to be working
with Prous Science, particularly in the area of knowledge-driven
discovery. It’s a good fit.” “The addition of the JChem suite provides
enhanced chemistry awareness within Integrity®, giving users an
extensive range of chemistry options directly from their desktop,” said
Dr. Josep Prous, Jr., Executive Vice President of Prous Science.

About ChemAxon
ChemAxon is a leader in providing Java based chemical software
development platforms for the biotechnology and pharmaceutical
industries. With core capabilities including structure visualization and
management, property prediction, virtual synthesis, screening and drug
design, ChemAxon focuses upon active interaction with users and core
portability to create powerful, cost effective cross platform solutions
and programming interfaces to power modern cheminformatics and chemical
communication.

For more information:
Contact: Alex Allardyce
Tel: +36 1 453 2658

About Prous Science
For more than 40 years, Prous Science has been a trusted source of
information on which science depends to discover safer and more
effective medicines. The company’s products have evolved through the
years from print journals to sophisticated electronic products
incorporating the latest advances in IT. More recently, Prous Science
has begun a series of research projects pushing the convergence of drug
discovery and knowledge mining. The results obtained by these
initiatives are excellent and demonstrate industry-leading performance.
For more information about Prous Science, visit www.prous.com

For more information:
Prous Science
P.O. Box 540 – 08080 Barcelona – Spain
Contact: Virginia Elizondo
Tel: +34 934 592 220 – Fax: +34 934 581 535

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New technologies enable effective drug discovery

Last Updated on Wednesday, 21 September 2005 10:39 Written by admin Wednesday, 21 September 2005 10:39

Software screens for genotoxicity in potential drug compounds and helps to eliminate toxic compounds early in the drug discovery and development process, saving time and resources.

GE Healthcare showcased at the Society for Biomolecular Screening’s (SBS) 11th annual conference three advanced technologies currently in development that will help scientists understand disease, research fundamental biological processes, and discover new therapeutic agents. ‘These latest developments demonstrate GE Healthcare’s commitment to providing innovative tools for our customers working in biomolecular discovery and disease research. ‘We strive to help researchers continually improve their drug discovery and development processes,’ said Keiko Hattori, senior vice president for discovery systems at GE Healthcare.

Technology developments highlighted at SBS:.

Micronucleus, a new software application for GE Healthcare’s In Cell analyser 1000 and 3000 screens for genotoxicity in potential drug compounds and helps to eliminate toxic compounds early in the drug discovery and development process, saving time and resources.

The micronuclei assay identifies genotoxicity by finding breaks in DNA and is one of the most critical assays in the FDA approval process for new drugs.

Within ten minutes or less, the Micronucleus software application can analyse a 96 well plate when used with the In Cell analyser 3000.

more…

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Automation server streamlines cell-based screening

Last Updated on Friday, 16 September 2005 11:42 Written by admin Friday, 16 September 2005 11:42

Software enables a personal cell analysis system to become a true walk-away cell-based screening system, intelligently automating hours of microplate processing with no user invention.

uavaLink Automation Server software has been developed to automate the processing of multiple microplates on Guava Personal Cell Analysis (PCA) systems. Intuitive in operation, the ultra-compact Guava PCA-96 and Easycyte systems are said to have set an international benchmark for single cell analysis and counting in the 96-well format. GuavaLink allows robot scheduling software to control and integrate Guava PCA systems with all physically compatible robotic arms and Liquid Handling systems – the result streamlined workflow and enhanced productivity.

Using a series of user-defined worklists, the robot scheduling software is able to send commands to the system while instructing the robotic arm to move microplates to and from a Guava PCA system.

This flexible worklist system allows users to interchange and process different cell-based assays within a microplate series.

GuavaLink enables a Guava PCA system to become a true walk-away cell-based screening system, intelligently automating hours of microplate processing with no user invention.

The Guava EasyCyte is a five-parameter system microplate cytometer microplate cytometer that is flexible, highly affordable, and ultra-compact.

Since it requires only a few microlitres of sample volume, it saves precious and expensive cells, reagents, and compounds.

The system is so easy to use, results are generated with less than a day’s training.

The Guava PCA-96 offers turnkey operation in an integrated system consisting of the compact Guava PCA-96 instrument, software to automatically analyse and archive data, and optimised reagents.

The Guava PCA-96 system simplifies cell monitoring and screening, only a few microlitres of samples are required for each experiment, saving precious cells and reagents and reducing potentially hazardous biological waste.

With the Guava PCA-96 experiments can be started sooner and finished faster streamlining the entire research and development process, the company says.

Current screening assays available for the Guava PCA-96 and Easycyte systems include cell counting and viability, cell marker expression, cytotoxicity, cell cycle, CD4/CD8 absolute counting and a suite of assays for apoptosis assessment and cell tracking.

Guava Technologies, a privately held biotechnology and Medical Device company, is a provider of on-demand, easy-to-use single cell analysis systems.

Guava Personal Cell Analysis (PCA) systems, including the Guava PCA, Guava PCA-96 and Guava EasyCyte systems, are described as integrated, fully optimised, micro-capillary cytometry systems with embedded absolute cell counting capability.

Used worldwide by the life sciences, biotechnology, and pharmaceutical industries, as well as clinical testing institutions (outside the United States and Europe), Guava’s products have broad applications in scientific research and throughout the drug discovery and lead optimisation process, as well as for cell counting and optimisation of commercial bio-pharmaceutical production.

Guava offers a variety of assays and dedicated software modules for the Guava PCA systems, enhancing the system’s overall ease-of-use.

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KINEMATIC AND CHEMAXON ANNOUNCE STRATEGIC PARTNERSHIP AND SUCCESSFUL

Last Updated on Thursday, 1 September 2005 10:38 Written by admin Thursday, 1 September 2005 10:38

September 1st, 2005. San Diego (CA) & Cork, Ireland and Budapest,
Hungary. KineMatik Ltd. and ChemAxon Ltd, announce a new strategic
partnership under which ChemAxon’s Java based chemistry components have
been implemented within KineMatik’s flagship product, eNovator.

KineMatik’s eNovator is a web based Electronic Laboratory Notebook (ELN)
integrated with a Project & Portfolio Management system and is used
within life science and other industries. With the integration of
ChemAxon’s JChem Cartridge for Oracle and Marvin toolkits, eNovator is
able to store, edit, search and retrieve chemical structures and
reactions within the ELN and Sample Tracking Module.

“The performance, quality of support and full API made ChemAxon a
natural choice to bring chemical awareness to the eNovator system” said
Tom Cassidy, Kinematik’s CEO. “As the capabilities and scope of eNovator
evolve we are well positioned to roll out ChemAxon’s advanced chemical
capabilities to maintain the relevance of eNovator to everyday research.”

“We are very happy to work with KineMatik in this fast moving knowledge
area. The implementation moved smoothly and quickly and I am sure users
will enjoy the seamless integration of ChemAxon’s cheminformatics
capabilities within the eNovator system” said Gyorgy Pirok, CTO of ChemAxon

About KineMatik:

KineMatik is the provider of the Collaborative eR&D (CeR&D) solution,
eNovator.

Collaborative eR&D is an integration framework which seamlessly links
all elements of R&D activity in a unified and integrated manner. eNovator is a web-based, integrated Electronic Laboratory Notebook (ELN)
and Portfolio & Program Management system.

eNovator increases a researcher’s ability to anticipate experimental
outcomes, interpret experimental data and build their fundamental
knowledge base while aiding them in the thought process involved in
designing experiments. eNovator offers managers a unique level of
visibility into the research pipeline, allowing them to look at ongoing
projects and comparatively assess them against each other, in terms of
likelihood of technical / market success, such that researchers are
always working on the most valuable projects in the pipeline.

KineMatik’s vision is to be the world leader in CeR&D solutions for
research organizations.

About ChemAxon

ChemAxon is a leader in providing Java-based chemical software
development platforms for the biotechnology and pharmaceutical
industries. With core capabilities including structure visualization and
management, property prediction, virtual synthesis, screening and drug
design, ChemAxon focuses upon active interaction with users and core
portability to create powerful, cost effective cross platform solutions
and programming interfaces to power modern cheminformatics and chemical
communication. For more information please visit http://www.chemaxon.com

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CHEMAXON LAUNCHES MARVIN 4.0 AND NEW 3D VISUALIZATION TOOL MARVINSPACE

Last Updated on Wednesday, 17 August 2005 03:15 Written by admin Wednesday, 17 August 2005 03:15

August 17th, 2005, Budapest, Hungary: ChemAxon, a software solutions
provider for life sciences, today announced the release of version 4.0
of its platform independent chemical editing and visualization suite
Marvin. The release includes the launch of MarvinSpace – a new tool for
3D molecular structure visualization.

Marvin is the most advanced Java based chemical editor and visualization
toolkit available today. Marvin is comprised of 5 main user components;
MarvinSketch for creating and editing structures, queries and reactions,
MarvinView for viewing structural and non structural data, MarvinSpace
for analysing macromolecule/ligand interactions, MolConverter for
generating 2D/3D coordinates, converting chemical file types and
generating images and Calculator Plugins a growing range of structure
based calculations and predictions for properties useful in life science
research.

A unique feature of Marvin, as with all ChemAxon technology, is the
availability of a full application programming interface (API), which
combined with the technologies platform independence and web readiness
makes Marvin the primary choice for developing fully configurable custom
implementations for a global or browser access user base.

The version 4.0 release sees many new features and improvements such as
template based structure cleaning, 3D editing, lone pair support and an
attached data function to annotate atoms with user defined data. 3D
conformer generation is improved further giving increased coordinate
accuracy.

The launch of MarvinSpace extends the Marvin platform toward molecular
modelling and high definition online publishing. Although at an early
development stage, MarvinSpace already provides unique functionalities
and high performance within a fast evolving public development. To try
out MarvinSpace please visit www.chemaxon.hu/shared/MarvinSpace/index.html

The range of Calculator Plugins, currently including logP, logD, pKa,
hydrogen bond donor/acceptor, polar surface area and partial charge is
extended with the inclusion of calculations like tautomer generation and
resonance forms. The topology analysis plugin is significantly improved
to include many properties useful for QSAR. To try out Marvin and the
full range of Calculator Plugins please visit
www.chemaxon.com/demos/try_marvin.html

ChemAxon actively supports education and academic research by providing
free licenses for all of it’s toolkits to teachers and academic
researchers. To find out more please visit
www.chemaxon.hu/forum/ftopic193.html

About ChemAxon
ChemAxon is a leader in providing Java based chemical software
development platforms for the biotechnology and pharmaceutical
industries. With core capabilities including; structure visualization
and management, property prediction, virtual synthesis, screening and
drug design, ChemAxon focuses upon active interaction with users and
core portability to create powerful, cost effective cross platform
solutions and programming interfaces to power modern cheminformatics and
chemical communication.

For further information please visit www.chemaxon.com

****Release ends****

If you have been sent this message in error or would prefer not to recieve further press releases, please respond with “unsubscribe” in the subject line.

Chemaxon Ltd
Máramaros köz 3/a
Budapest, 1037 Hungary
Tel.: +361 4532658
Fax.: +361 4532659

e-mail: aa@chemaxon.com

ChemAxon information and other resource links:
Products page: http://www.chemaxon.com/products.html
Demos page: http://www.chemaxon.com/demos.html
Try Marvin (java required): http://www.chemaxon.com/demos/try_marvin.html

Presentation and papers: http://www.chemaxon.com/conf/
Marvin docs and download: http://www.chemaxon.com/marvin
JChem docs and download: http://www.jchem.com

Posted under ChemInformatics, Europe, Press Releases  |  Comments Off

CHEMAXON LAUNCHES MARVIN 4.0 AND NEW 3D VISUALIZATION TOOL MARVINSPACE

Last Updated on Wednesday, 17 August 2005 11:00 Written by admin Wednesday, 17 August 2005 11:00

August 17th, 2005, Budapest, Hungary: ChemAxon, a software solutions
provider for life sciences, today announced the release of version 4.0
of its platform independent chemical editing and visualization suite
Marvin. The release includes the launch of MarvinSpace – a new tool for
3D molecular structure visualization.

Marvin is the most advanced Java based chemical editor and visualization
toolkit available today. Marvin is comprised of 5 main user components;
MarvinSketch for creating and editing structures, queries and reactions,
MarvinView for viewing structural and non structural data, MarvinSpace
for analysing macromolecule/ligand interactions, MolConverter for
generating 2D/3D coordinates, converting chemical file types and
generating images and Calculator Plugins a growing range of structure
based calculations and predictions for properties useful in life science
research.

A unique feature of Marvin, as with all ChemAxon technology, is the
availability of a full application programming interface (API), which
combined with the technologies platform independence and web readiness
makes Marvin the primary choice for developing fully configurable custom
implementations for a global or browser access user base.

The version 4.0 release sees many new features and improvements such as
template based structure cleaning, 3D editing, lone pair support and an
attached data function to annotate atoms with user defined data. 3D
conformer generation is improved further giving increased coordinate
accuracy.

The launch of MarvinSpace extends the Marvin platform toward molecular
modelling and high definition online publishing. Although at an early
development stage, MarvinSpace already provides unique functionalities
and high performance within a fast evolving public development. To try
out MarvinSpace please visit www.chemaxon.hu/shared/MarvinSpace/index.html

The range of Calculator Plugins, currently including logP, logD, pKa,
hydrogen bond donor/acceptor, polar surface area and partial charge is
extended with the inclusion of calculations like tautomer generation and
resonance forms. The topology analysis plugin is significantly improved
to include many properties useful for QSAR. To try out Marvin and the
full range of Calculator Plugins please visit
www.chemaxon.com/demos/try_marvin.html

ChemAxon actively supports education and academic research by providing
free licenses for all of it’s toolkits to teachers and academic
researchers. To find out more please visit
www.chemaxon.hu/forum/ftopic193.html

About ChemAxon
ChemAxon is a leader in providing Java based chemical software
development platforms for the biotechnology and pharmaceutical
industries. With core capabilities including; structure visualization
and management, property prediction, virtual synthesis, screening and
drug design, ChemAxon focuses upon active interaction with users and
core portability to create powerful, cost effective cross platform
solutions and programming interfaces to power modern cheminformatics and
chemical communication.

For further information please visit www.chemaxon.com

Posted under ChemInformatics, Europe  |  Comments Off

Nanostream Software Rapidly Tabulates Ratiometric Results for HTS Scientists

Last Updated on Thursday, 11 August 2005 01:19 Written by admin Thursday, 11 August 2005 01:19

New advanced analysis software module for ratiometric assays enables quick determination of percent conversion and percent inhibition for compounds

BOSTON, Mass., (Drug Discovery Technology® 2005) August 10, 2005 – Nanostream, provider of high-throughput microfluidic analytical systems to companies involved in drug discovery and development, announces the availability of an advanced analysis software module for ratiometric assays. Ideal for scientists in high-throughput screening (HTS), the ratiometric assay module helps researchers process large amounts of data and rapidly determine percent conversion and/or percent inhibition for compounds using separation-based assay data from Nanostream’s Veloce® micro parallel liquid chromatography ( PLC) system.

Nanostream created each advanced analysis software module with the intent to streamline routine data manipulation and speed time-to-results. The ratiometric assay module is designed to calculate the percent conversion of any sample with two peaks, e.g., a product peak and a substrate peak, in a separation-based assay. These analyte peaks have known retention times, and the peak area ratios are tabulated using user-defined time windows. When researchers need to run samples along with fully reacted controls, the percent conversion values are calculated and an average is computed for all control samples. After rapidly computing each peak area ratio, a summary displays the percent conversion and inhibition for each sample in addition to each sample’s product and substrate retention times and peak areas.

“Assay variability is a major concern for HTS scientists. They work day and night to minimize variability and improve lead-to-hit ratios, which can reduce the expense associated with the pursuit of false positives,” said Hau H. Duong, vice president of engineering, Nanostream. “The advanced analysis software module for ratiometric assays is an integral part of Nanostream’s solution to help researchers reduce interferences and improve data quality early in drug discovery.”

Last March, Nanostream introduced its suite of advanced analysis software modules to support a range of analytical applications, including compound library purity, log P, log D, solubility and permeability. Nanostream’s analysis software comes standard with the Veloce system, and the advanced analysis modules are available for an additional cost. For ordering information, please call (626) 351-8200 ext. SALE or e-mail sales@nanostream.com.

About Nanostream

Nanostream Inc. (Pasadena, CA) provides high-throughput microfluidic analytical systems to companies involved in drug discovery and development. Nanostream’s systems are based on proprietary, modular product design that allows for timely introduction of new products based on market needs.

Nanostream is pioneering micro parallel liquid chromatography ( PLC) with its premier product, the Veloce system. The Veloce system, designed for scientists who can benefit from greater sample analysis capacity, integrates with existing workflow and increases the throughput of established separation techniques.

More information about the company is available at www.nanostream.com

For further information please contact:

Elizabeth Rietz Marketing Communications Manager Nanostream, Inc. 580 Sierra Madre Villa Pasadena, CA 91107 Phone: (626) 351-8200 ext. 6708 elizabeth.rietz@nanostream.com

“Nanostream” is a registered trademark of Nanostream, Inc. “Veloce” and “Brio” are trademarks of Nanostream, Inc.

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ADME/Tox Web

Last Updated on Friday, 22 July 2005 03:08 Written by admin Friday, 22 July 2005 03:08

ADME/Tox Web is a unique reference data and prediction service on the web that provides critical ADME/Tox information for both existing and new compounds on-line. Considered properties include pKa, pH-dependent solubility, passive absorption, active transport, Pgp efflux and inhibition, cumulative oral %F, AMES test, LD50 in mouse and rat (oral and iv), and six types of organ-specific effects. Each prediction is provided with compound-specifc probabilities as well as experimental data for similar compounds. This service is 100% automated, does not require any installations of your PC, and can be tried FOR FREE after simple registration. Pharma Algorithms.

Posted under ChemInformatics, North America  |  Comments Off

ADME/Tox Web

Last Updated on Tuesday, 19 July 2005 12:53 Written by admin Tuesday, 19 July 2005 12:53

ADME/Tox Web is a unique reference data and prediction service on the web that provides critical ADME/Tox information for both existing and new compounds on-line. Considered properties include pKa, pH-dependent solubility, passive absorption, active transport, Pgp efflux and inhibition, cumulative oral %F, AMES test, LD50 in mouse and rat (oral and iv), and six types of organ-specific effects. Each prediction is provided with compound-specifc probabilities as well as experimental data for similar compounds. This service is 100% automated, does not require any installations of your PC, and can be tried FOR FREE after simple registration. Pharma Algorithms, http://www.ap-algorithms.com/admetox_web.htm.

Posted under ChemInformatics, Drug-Like Compounds, New Products, North America  |  Comments Off

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