Lessons learnt from assembling screening libraries for drug discovery for neglected diseases.

ABSTRACT: To enable the establishment of a drug discovery operation for neglected diseases, out of 2.3 million commercially available compounds 222 552 compounds were selected for an in silico library, 57 438 for a diverse general screening library, and 1 697 compounds for a focused kinase set. Compiling these libraries required a robust strategy for compound selection. Rules for unwanted groups were defined and selection criteria to enrich for lead-like compounds which facilitate straightforward structure-activity relationship exploration were established. Further, a literature and patent review was undertaken to extract key recognition elements of kinase inhibitors ("core fragments") to assemble a focused library for hit discovery for kinases. Computational and experimental characterisation of the

SUBMITTER: Brenk R 

PROVIDER: S-EPMC2628535 | biostudies-literature | 2008 Mar

REPOSITORIES: biostudies-literature