Molecular Discovery
| Ltd | |
| Industry | Life sciences |
| Founded | 1984 |
| Founder | Prof. Peter Goodford |
| Headquarters | London |
| Website | www.moldiscovery.com |
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 molecular interaction fields 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 metaoblites 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
References
- ↑ Goodford, P.J. (1985) A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J. Med. Chem., 28, 849-857
- ↑ Von Itzstein, M. et al. (1993) Rational design of potent sialidase-based inhibitors of influenza virus replication. Nature, 363, 418-423
- ↑ Cytochrome P450 Consortium