Hit Generation by Rational Library Design

An example illustrating the beneficial effect including protein structure information in the library design process is presented. Xing et al published the discovery of soluble epoxide hydrolase (sEH) inhibitors [7]. The binding mode of a benzoxazole compound in complex with sEH was determined. The potent 

Diversity PipelinePilot [37] Estimation of diversity based on property calculations 

Ligand FTreesFS [39] Fast similarity searches in combinatorial fragment 

Structure Moe [41] Manual placement and minimization of ligand poses 

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