Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations

Published
Publication Journal of Chemical Theory and Computation
Authors
Loeffler, H. H., S. Wan, M. Klähn, A. P. Bhati, and P. V. Coveney
Publication Date
Name of Publication Source
Journal of Chemical Theory and Computation
Publisher
ACS Publications
DOI
10.1021/acs.jctc.4c00576
Source Link
https://pubs.acs.org/doi/10.1021/acs.jctc.4c00576