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.
The PDBbind Database: Methodologies and Updates.Journal of Medicinal Chemistry, 48(12):4111–4119, 2005
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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.