Quantum's new drug discovery suite
Quantum Pharmaceuticals has released Quantum 3.1, 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 optimisation.
The Quantum software was developed by applying quantum and molecular physics instead of statistical scoring-function-like and QSAR-like methods.
The key benefit of Quantum is the precision of molecular modelling and calculations. Using Quantum 3.1, researchers can calculate the IC50 of protein-ligand and protein-protein complexes, perform ligand docking, enable virtual screening of small-molecule libraries, analyse 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.