Discovery of New SIRT2 Inhibitors by Utilizing a Consensus Docking/Scoring Strategy and Structure-Activity Relationship Analysis
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.6b00714
Abstract: SIRT2, which is a NAD+ (nicotinamide adenine dinucleotide) dependent deacetylase, has been demonstrated to play an important role in the occurrence and development of a variety of diseases such as cancer, ischemia-reperfusion, and neurodegenerative diseases.… read more here.
Keywords: sirt2 inhibitors; consensus docking; docking scoring; scoring strategy ... See more keywords
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
Consensus Docking in Drug Discovery
Sign Up to like & getrecommendations! Published in 2020 at "Current Bioactive Compounds"
DOI: 10.2174/1573407214666181023114820
Abstract: Molecular docking is probably the most popular and profitable approach in computer-aided drug design, being the staple technique for predicting the binding mode of bioactive compounds and for performing receptor-based virtual screening studies. The growing… read more here.
Keywords: virtual screening; consensus docking; consensus; docking methods ... See more keywords