Computational ligand-based rational design: Role of conformational sampling and force fields in model development.

ABSTRACT: A significant number of drug discovery efforts are based on natural products or high throughput screens from which compounds showing potential therapeutic effects are identified without knowledge of the target molecule or its 3D structure. In such cases computational ligand-based drug design (LBDD) can accelerate the drug discovery processes. LBDD is a general approach to elucidate the relationship of a compound's structure and physicochemical attributes to its biological activity. The resulting structure-activity relationship (SAR) may then act as the basis for the prediction of compounds with improved biological attributes. LBDD methods range from pharmacophore models identifying essential features of ligands responsible for their activity, quantitative structure-activity relationships (

SUBMITTER: Shim J 

PROVIDER: S-EPMC3123535 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature