Virtual screening lead identification

X-ray analysis of a ligand complex led to the discovery of a new, unexpected binding mode 150 involving a main-chain peptide flip, and a water molecule. This observation was then exploited to define a new pharmacophore for virtual screening, leading to the identification of novel sub-micromolar inhibitors. 

Although probabilistic predictions are acceptable in virtual screening experiments for lead identification, in lead optimization studies, where only a limited number of compounds is examined, confidence in docked binding modes must be very high. Therefore, the conclusion from the neuraminidase... 

Successful Identification of Novel Leads through Virtual Screening... 

In the following subsections we address these three points, outlining concepts of assessing the overall druglikenss of molecules, the concentration of subsets of molecules in focused libraries, and the identification of specific leads through structure-based virtual screening techniques. 

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