Identifying novel molecular structures for advanced melanoma by ligand-based virtual screening.

ABSTRACT: We recently discovered a new class of thiazole analogs that are highly potent against melanoma cells. To expand the structure-activity relationship study and to explore potential new molecular scaffolds, we performed extensive ligand-based virtual screening against a compound library containing 342,910 small molecules. Two different approaches of virtual screening were carried out using the structure of our lead molecule: (1) connectivity-based search using Scitegic Pipeline Pilot from Accelerys and (2) molecular shape similarity search using Schrodinger software. Using a testing compound library, both approaches can rank similar compounds very high and rank dissimilar compounds very low, thus validating our screening methods. Structures identified from these searches were analyzed, and se

SUBMITTER: Wang Z 

PROVIDER: S-EPMC2752379 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature