Molecular Discovery Ltd is a software company working in the area of drug discovery. Founded in 1984 by Peter Goodford, its aim was to provide the GRID software to scientists working in the field of Drug Design, and enabled one of the first examples of rational drug design with the discovery of Zanamivir in 1989. In combination with statistical methods such as GOLPE, GRID's method of modeling molecular interaction (known as a "forcefield") can also be used to perform 3D-QSAR. In the last decade, the GRID forcefield has been applied to other areas of drug discovery, including virtual screening, scaffold-hopping, ADME and pharmacokinetic modelling, optimisation of metabolic stability and metabolite prediction, as well as pKa and tautomer modelling. Molecular Discovery manages a Cytochrome P450 Consortium aimed at generating a large set of homogeneous experimental data for human metabolism, allowing the development of predictive in silico models.
Products GRID, a program for rational or structure-based design using molecular interaction fields MetaSite, a program for predicting metabolic "hotspots" or "soft spots" and subsequent metabolite formation Mass-MetaSite, a program for identifying metabolites based on experimental LC-MSMS data WebMetaBase, a program for storing, visualising, and data-mining the results from Mass-MetaSite VolSurf+, a program for modelling pharmacokinetic or ADME properties SHOP, a program for scaffold replacement MoKa, a program for modelling pKa and tautomerisation Pentacle, a program for 3D-QSAR (an update of Almond) FLAP, a program for virtual screening, pharmacophore modelling, docking, water prediction, and 3D-QSAR
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External links Molecular Discovery Ltd official homepage