Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling
Filipp Gusev, Evgeny Gutkin, Maria G. Kurnikova, Olexandr Isayev
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Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling.
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@article{Gusev2023,
author = {Gusev, Filipp and Gutkin, Evgeny and Kurnikova, Maria G. and Isayev, Olexandr},
title = {Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling},
year = {2023},
journal = {J. Chem. Inf. Model.},
volume = {63},
pages = {583--594},
doi = {10.1021/acs.jcim.2c01052},
keywords = {active learning, drug design, binding free energy},
researchAreas = {drug-discovery, experiment-automation},
featured = {true},
highlight = {Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling.},
citations = {44}
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