Abstract:The contemporary standard approach for ligand-based virtual screening is based on a sequential screening pipeline which means that every compound of a given compound library has to be screened against a reference molecule. For tools based on small molecule alignments, this requires calculating superpositions between a reference ligand and each compound of the library to obtain a list of hit compounds.As calculating molecular superpositions is computationally expensive, our new tool for ligand-based virtual scr… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.