Docking, multi-conformer

Once a virtual library has been created and the undesirable compounds have been removed, a natural next step is to generate one or more 3D conformations for each molecule. Several recent studies have shown that multi-conformation databases are more effective for docking and 3D searching. " If the virtual screening method is to evaluate flexible molecules, then the generation of multiple conformers is essential. 

Sauton, N., Lagorce, D., Villoutreix, B.O., and Miteva, M.A. (2008) MS-DOCK accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening. BMC Bioinformatics, 9, 184. 

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