Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening.

ABSTRACT: We present Ligity, a hybrid ligand-structure-based, non-superpositional method for virtual screening of large databases of small molecules. Ligity uses the relative spatial distribution of pharmacophoric interaction points (PIPs) derived from the conformations of small molecules. These are compared with the PIPs derived from key interaction features found in protein-ligand complexes and are used to prioritize likely binders. We investigated the effect of generating PIPs using the single lowest energy conformer versus an ensemble of conformers for each screened ligand, using different bin sizes for the distance between two features, utilizing triangular sets of pharmacophoric features (3-PIPs) versus chiral tetrahedral sets (4-PIPs), fusing data for targets with multiple protein-ligand comp

SUBMITTER: Ebejer JP 

PROVIDER: S-EPMC7007185 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature