Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies. (2020)

First Author: Evans R
Attributed to:  Predicting drug-target binding kinetics through multi-scale simulations funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.0c00075

PubMed Identifier: 32427471

Publication URI: http://europepmc.org/abstract/MED/32427471

Type: Journal Article/Review

Volume: 16

Parent Publication: Journal of chemical theory and computation

Issue: 7

ISSN: 1549-9618