A multi-objective RL pipeline with a pretrained LSTM generates covalent inhibitor candidates for EGFR and ACHE, rediscovering known inhibitors and spontaneously creating novel warhead motifs absent from training data but supported by independent literature.
CovalentInDB: A comprehensive database facilitating the discovery of covalent inhibitors.Nucleic Acids Research, 49(D1):D1122– D1129, 2021-01-08
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Multi-Objective Reinforcement Learning for Generating Covalent Inhibitor Candidates
A multi-objective RL pipeline with a pretrained LSTM generates covalent inhibitor candidates for EGFR and ACHE, rediscovering known inhibitors and spontaneously creating novel warhead motifs absent from training data but supported by independent literature.