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Active Learning Guided Drug Design Lead Optimization Based ..:

Filipp Gusev (11553135) ; Evgeny Gutkin (14329442) ; Maria G. Kurnikova (2248756).
https://figshare.com/articles/journal_contribution/Active_Learning_Guided_Drug_Design_Lead_Optimization_Based_on_Relative_Binding_Free_Energy_Modeling/21817865. , 2023

Link: https://doi.org/10.1021/acs.jcim.2c01052.s001

RT Journal
T1 <Title>Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftunivfreestate:oai:figshare.com:article_21817865&Exemplar=1&LAN=DE
				
A1 Filipp Gusev (11553135)
A1 Evgeny Gutkin (14329442)
A1 Maria G. Kurnikova (2248756)
A1 Olexandr Isayev (1352004)
YR 2023
K1 Biophysics
K1 Biochemistry
K1 Pharmacology
K1 Biotechnology
K1 Cancer
K1 Biological Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Information Systems not elsewhere classified
K1 improved binding affinity
K1 brute force approaches
K1 including 16 compounds
K1 find 133 compounds
K1 automated machine learning
K1 acquiring accurate bfe
K1 efficient automated workflow
K1 identifying compounds
K1 efficient search
K1 bfe )
K1 active learning
K1 thermodynamics integration
K1 small set
K1 silico </
K1 select inhibitors
K1 performing molecules
K1 nai ̈
K1 molecular dynamics
K1 like protease
K1 hit rate
K1 guided campaigns
K1 congeneric ligands
K1 computationally expensive
K1 2 papain
JF https://figshare.com/articles/journal_contribution/Active_Learning_Guided_Drug_Design_Lead_Optimization_Based_on_Relative_Binding_Free_Energy_Modeling/21817865
LK http://dx.doi.org/https://doi.org/10.1021/acs.jcim.2c01052.s001
DO https://doi.org/10.1021/acs.jcim.2c01052.s001
SF ELIB - SuUB Bremen

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