Quantum Pharma, a drug discovery and computational chemistry software and contract services provider, Moscow, Russia, and TimTec, a provider of synthetic organic and natural compounds for bioscreening, Delaware, US, singed up a collaboration agreement. Quantum computational chemistry software with unique capabilities is available now through TimTec. In the future companies will co-develop products for drug-discovery utilizing Quantum Pharma computational capabilities and TimTec in-stock and virtual screening compound resources, and expertise in comprising compound library collections.

Maxim Kholin, Business Development Director at Quantum Pharmaceuticals comments on the collaboration: “We are glad to work with TimTec, the company that has strong expertise and recognized reputation on the market. Our technological breakthrough in software development has huge market potential. Now our main goal is to bring this new generation technology to the market. All our potential customers know very well the limitations of existing approaches and software. We know that once researchers evaluate Quantum software they will enjoy accuracy and benefits of our capable applications. I believe together with TimTec we will introduce better computational tools on the market of drug discovery and computational chemistry software and services.”

QUANTUM SOFTWARE MODULES

HIT IDENTIFICATION

1. IC50 protein-ligand complex Calculates the free binding energy and thus predicts the IC50 of a given protein-ligand complex.

2. Docking Finds the position of a small molecule in the active site of a given protein with the minimum value of the free binding energy and predicts the IC50 of the ligand.

3. Screening Screens in-silico a library of small-molecules. Finds their positions in the active site with the minimum value of the free binding energy and predicts the IC50 values of these molecules).

4. Scaffold Based Drug Design Designs a De Novo ligand – a potential drug candidate – which will interact specifically with a selected molecular target on the basis of scaffold library.

ADMET

Lead Selectivity Detects broad relative selectivity, potential adverse activity and additional unexpected activity for a library of compounds by screening them against several thousands of proteins.

PROTEOMICS

1. Protein Dynamics does geometry optimization, performs calculations to find stable (local energy minimum) configurations of a protein. Software analyses large-scale protein movements; provides normal mode analysis of proteins and builds their large-scale amplitude movements helping to evaluate the degree of protein flexibility in modeling their conformational changes.

Mutagenesis provides an interface for changing the protein sequence at specific sites through alterations to its amino acids. It is useful tool for activity prediction and the research of mutated proteins with other modules of Quantum.

Superimpose identifies the best fit for two molecules.

2. IC50 Protein-Protein Complex calculates free binding energy and predicts the IC50 of a given protein-protein complex.

COMPUTATIONAL CHEMISTRY

1. Solubility and LogP Prediction calculates the solvation energy and solubility for a library of molecules in a number of solvents (water and DMSO); Predicts LogP.

2. pKa (protonation state) Prediction analyzes a molecule, finds protonation states, calculates pKa values for various protonation reactions and identifies the proper protonation state for a given pH.

Please contact TimTec to request product information:

Kay Denis, Business Development

TimTec
http://ww.timtec.net
Suite A, 301 Ruthar Dr
Newark DE 19711
Tel 302 292 8500 x 206
Fax 302 292 8520
info@timtec.net

About Quantum Pharmaceuticals

Quantum Pharmaceuticals is a drug discovery and computational chemistry software and contract services provider. The areas of technology application are virtual screening, hit/lead identification and optimization, ADMET prediction, computational chemistry and biology, bioinformatics. 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 proprietary technology includes the latest achievements in the fields of chemistry, physics and mathematics. It demonstrates outstanding speed and accuracy of affinity and other calculations due to fast quantum calculations, which take into account full flexibility of molecules, solvation effects, and entropy contribution.

About Timtec LLC

Timtec LLC is a privately held company located in Delaware, USA. It was founded in 1995 and began its work in the areas of acquisition and distribution of synthetic organic and natural compounds, custom synthesis, and laboratory equipment to become a full service partner for drug discovery. Timtec has established a global network of thousands of scientists from many research centers around the world. The company has developed strong in-house expertise assembling general, targeted, and custom library collections for variety of research applications. International customers include major pharmaceutical, biotech, agricultural, and educational companies and institutions, which use Timtec products for research and development programs.