Candidate compounds from the design of covalent Bruton's tyrosine kinase (BTK) inhibitors via focused deep generative modeling

A total of 1491 candidate inhibitors for covalent inhibition of BTK are deposited as SMILES strings together with 34 known covalent BTK inhibitors used to guide generative computational design. The study will be reported in a publication in Molecules under the authors' names.

Keywords

deep machine learning, Bruton's tyrosine kinase, generative modeling, covalent inhibitors, kinase inhibitor design

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