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1. Chemical libraries
By chemical library, we mean any collection of molecules (existing or not) whose structure, and possibly properties, are archived in electronic format. Since virtual screening generally involves pre-selecting a reduced number of molecules for experimental validation, most of the chemical libraries currently in use exist both physically (molecules available in powder form) and electronically.
Choosing the right chemical library to screen is anything but trivial, and requires a great deal of experience. The most important thing is to select the library or libraries of molecules best suited to the problem at hand.
1.1 Commercial chemical libraries
Over the last ten years or so, with the rise...
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Chemical libraries
Virtual screening methods
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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