FSDscore: An Effective Target‐focused Scoring Criterion for Virtual Screening
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200039
Abstract: Improving screening efficiency is one of the most challenging tasks of virtual screening (VS). In this work, we propose an effective target‐focused scoring criterion for VS and apply it to the screening of a specific… read more here.
Keywords: target focused; virtual screening; criterion; scoring criterion ... See more keywords
Target-Focused Library Design by Pocket-Applied Computer Vision and Fragment Deep Generative Linking.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c00931
Abstract: We here describe a computational approach (POEM: Pocket Oriented Elaboration of Molecules) to drive the generation of target-focused libraries while taking advantage of all publicly available structural information on protein-ligand complexes. A collection of 31 384… read more here.
Keywords: target focused; pocket; computer vision; deep generative ... See more keywords