LSA: a local-weighted structural alignment tool for pharmaceutical virtual screening.

ABSTRACT: Similar structures having similar activities is a dogma for identifying new functional molecules. However, it is not rare that a minor structural change can cause a significant activity change. Methods to measure the molecular similarity can be classified into two categories of overall three-dimensional shape based methods and local substructure based methods. The former states the relation between overall similarity and activity, and is represented by conventional similarity algorithms. The latter states the relation between local substructure and activity, and is represented by conventional substructure match algorithms. Practically, the similarity of two molecules with similar activity depends on the contributions from both overall similarity and local substructure match. We report a ne

SUBMITTER: Li X 

PROVIDER: S-EPMC9060470 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature