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.