4. Conclusion
Virtual screening of chemical libraries has become an obligatory step in many bioactive molecule research programs. However, it should be stressed that virtual screening is not limited to the discovery of drug candidates. Many other fields (chemical industry, agri-food, cosmetics, perfume industry) can benefit from it, as long as the prediction of physico-chemical properties and the availability of a chemical library are combined.
Automation of the entire screening process (preparation of the chemical library, screening, analysis and selection of hits) is of course possible, but ultimately not advisable. While some simple operations (e.g. chemical library filtering, 2D similarity to a single molecule) remain accessible to the layman with a minimum of instruction, more complex screening must remain in the hands of experienced experts capable of casting a critical...
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Conclusion
Bibliography
Software tools
Chemical libraries: see Tables 1, 2, 3 and 4 in [PHA 1 020].
General-purpose software
Discovery Studio: Accelrys, Inc, San Diego, USA
ICM : Molsoft L.L.C., San Diego, USA
Maestro : Schrödinger, New York, USA
MOE: Chemical Computing Group, Montreal, Quebec, Canada
Sybyl : Tripos...
Directory
National computing centers
National computer center for higher education (CINES) http://www.cines.fr
CNRS Institute for Development and Resources in Scientific Computing (IDRIS) http://www.idris.fr
Computing center at the CNRS national institute...
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