EDock-ML: A web server for using ensemble docking with machine learning to aid drug discovery.

ABSTRACT: EDock-ML is a web server that facilitates the use of ensemble docking with machine learning to help decide whether a compound is worthwhile to be considered further in a drug discovery process. Ensemble docking provides an economical way to account for receptor flexibility in molecular docking. Machine learning improves the use of the resulting docking scores to evaluate whether a compound is likely to be useful. EDock-ML takes a bottom-up approach in which machine-learning models are developed one protein at a time to improve predictions for the proteins included in its database. Because the machine-learning models are intended to be used without changing the docking and model parameters with which the models were trained, novice users can use it directly without worrying about what param

SUBMITTER: Chandak T 

PROVIDER: S-EPMC8040857 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature