InterLig: improved ligand-based virtual screening using topologically independent structural alignments.

ABSTRACT: MOTIVATION:In the past few years, drug discovery processes have been relying more and more on computational methods to sift out the most promising molecules before time and resources are spent to test them in experimental settings. Whenever the protein target of a given disease is not known, it becomes fundamental to have accurate methods for ligand-based virtual screening, which compares known active molecules against vast libraries of candidate compounds. Recently, 3D-based similarity methods have been developed that are capable of scaffold hopping and to superimpose matching molecules. RESULTS:Here, we present InterLig, a new method for the comparison and superposition of small molecules using topologically independent alignments of atoms. We test InterLig on a standard benchmark and sh

SUBMITTER: Mirabello C 

PROVIDER: S-EPMC7214017 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature