Company:Molecular Discovery

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Short description: Software Industry
Molecular Discovery Ltd
TypeLtd
IndustryLife sciences
Founded1984
FounderProf. Peter Goodford
HeadquartersBorehamwood
Websitewww.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'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

References

  1. Goodford, P.J. (1985) A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J. Med. Chem., 28, 849-857
  2. Von Itzstein, M. et al. (1993) Rational design of potent sialidase-based inhibitors of influenza virus replication. Nature, 363, 418-423
  3. Cytochrome P450 Consortium

External links