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.
Ibru- tinib and novel BTK inhibitors in clinical development.Journal of Hematology & On- cology, 6(1):59, 2013
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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.