Delta Machine Learning to Improve Scoring-Ranking-Screening Performances of Protein-Ligand Scoring Functions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00485
Abstract: Protein-ligand scoring functions are widely used in structure-based drug design for fast evaluation of protein-ligand interactions, and it is of strong interest to develop scoring functions with machine-learning approaches. In this work, by expanding the… read more here.
Keywords: scoring ranking; ligand scoring; scoring functions; machine learning ... See more keywords
Protein-Ligand Scoring with Convolutional Neural Networks
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.6b00740
Abstract: Computational approaches to drug discovery can reduce the time and cost associated with experimental assays and enable the screening of novel chemotypes. Structure-based drug design methods rely on scoring functions to rank and predict binding… read more here.
Keywords: scoring functions; scoring function; ligand scoring; convolutional neural ... See more keywords