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2. Virtual screening methods
Numerous virtual screening methods are available, grouped into two main categories depending on whether the comparison involves only the structure of ligands and/or also the structure of target proteins. Each method is tailored to a specific chemical library size, using different molecular descriptors and specific comparison metrics (table 5 ).
Depending on the context, these different methods can be used in series or in parallel in automated workflows (figure 6 ).
Virtual screening has three phases:
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Virtual screening methods
Which method(s) to use?
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...
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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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