Novel Consensus Docking Strategy to Improve Ligand Pose Prediction
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00329
Abstract: Molecular docking, which mainly includes pose prediction and binding affinity calculation, has become an important tool for assisting structure-based drug design. Correctly predicting the ligand binding pose to a protein target enables the estimation of… read more here.
Keywords: pose prediction; consensus docking; novel consensus; docking strategy ... See more keywords
GPDOCK: highly accurate docking strategy for metalloproteins based on geometric probability
Sign Up to like & getrecommendations! Published in 2023 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbac620
Abstract: Accurately predicting the interaction modes for metalloproteins remains extremely challenging in structure-based drug design and mechanism analysis of enzymatic catalysis due to the complexity of metal coordination in metalloproteins. Here, we report a docking method… read more here.
Keywords: metalloproteins based; geometric probability; docking strategy; based geometric ... See more keywords