2022
DOI: 10.3389/fphar.2022.1085665
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3CLpro inhibitors: DEL-based molecular generation

Abstract: Molecular generation (MG) via machine learning (ML) has speeded drug structural optimization, especially for targets with a large amount of reported bioactivity data. However, molecular generation for structural optimization is often powerless for new targets. DNA-encoded library (DEL) can generate systematic, target-specific activity data, including novel targets with few or unknown activity data. Therefore, this study aims to overcome the limitation of molecular generation in the structural optimization for … Show more

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Cited by 3 publications
(1 citation statement)
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“…Several cases of AI based on an in vitro library have been reported. Xiong’s team constructed a database based on DEL and implemented high-affinity molecule prediction and generation through AI modeling. , Lim et al combined DEL and ML for the effective screening of carbonic anhydrase IX (CAIX), soluble epoxide hydrolase (sEH), and sirtuin 2 (SIRT2). These studies suggest that combining library-based in vitro selection strategies with AI has enormous potential in drug discovery …”
Section: Introductionmentioning
confidence: 99%
“…Several cases of AI based on an in vitro library have been reported. Xiong’s team constructed a database based on DEL and implemented high-affinity molecule prediction and generation through AI modeling. , Lim et al combined DEL and ML for the effective screening of carbonic anhydrase IX (CAIX), soluble epoxide hydrolase (sEH), and sirtuin 2 (SIRT2). These studies suggest that combining library-based in vitro selection strategies with AI has enormous potential in drug discovery …”
Section: Introductionmentioning
confidence: 99%