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Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations. (2024)

First Author: Loeffler HH

Attributed to: Software Environment for Actionable & VVUQ-evaluated Exascale Applications (SEAVEA) funded by SPF

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.4c00576

PubMed Identifier: 39225482

Publication URI: http://europepmc.org/abstract/MED/39225482

Type: Journal Article/Review

Volume: 20

Parent Publication: Journal of chemical theory and computation

Issue: 18

ISSN: 1549-9618