Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment.

ABSTRACT: Chemical features of small molecules can be abstracted to 3D pharmacophore models, which are easy to generate, interpret, and adapt by medicinal chemists. Three-dimensional pharmacophores can be used to efficiently match and align molecules according to their chemical feature pattern, which facilitates the virtual screening of even large compound databases. Existing alignment methods, used in computational drug discovery and bio-activity prediction, are often not suitable for finding matches between pharmacophores accurately as they purely aim to minimize RMSD or maximize volume overlap, when the actual goal is to match as many features as possible within the positional tolerances of the pharmacophore features. As a consequence, the obtained alignment results are often suboptimal in terms

SUBMITTER: Permann C 

PROVIDER: S-EPMC8658842 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature