Databases multi-conformer

Additionally, the Maybridge compound library (Version 2003, containing 59194 compounds) is converted into multi-conformational format and screened, analyzing the resulting hit lists for their accordance with the Lipinski drug-likeness criteria as applied to the PDB ligand database. A maximum mol weight of... 

There is one other special case which should be mentioned the pre-calculated multi-conformer database. As we shall see later, a sizable fraction of the CPU time in evaluating a 3D virtual library can be taken up with the generation of conformers. However, let us assume that we have access to a small in-house sample collection database with 100000 compounds. If we are willing to limit ourselves to studying the compounds in this library, we can calculate a multi-conformer database with perhaps 10 to 50 conformers per molecule. Since the database is static, the conformers need only be generated once, stored, and accessed as needed. 

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. 

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