Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling.

ABSTRACT: Database screening using receptor-based pharmacophores is a computer-aided drug design technique that uses the structure of the target molecule (i.e. protein) to identify novel ligands that may bind to the target. Typically receptor-based pharmacophore modeling methods only consider a single or limited number of receptor conformations and map out the favorable binding patterns in vacuum or with a limited representation of the aqueous solvent environment, such that they may suffer from neglect of protein flexibility and desolvation effects. Site-Identification by Ligand Competitive Saturation (SILCS) is an approach that takes into account these, as well as other, properties to determine 3-dimensional maps of the functional group-binding patterns on a target receptor (i.e. FragMaps). In this

SUBMITTER: Yu W 

PROVIDER: S-EPMC4048638 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature