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^[1] software to scientists working in the field of Drug Design, and enabled one of the first examples of rational drug design^[2] 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.^[3]

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