Published January 14, 2022 | Version v1
Dataset Open

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

Authors/Creators

  • 1. Institute for Theoretical Medicine, Inc., 26-1, Muraoka-Higashi 2-chome, Fujisawa 251-0012, Japan
  • 2. Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, D-53115 Bonn, Germany

Description

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.

Files

candidate_inhibitors_smi.zip

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md5:d55e5d7a7d0a99cd6fc27fe5344c504a
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md5:a2b22baedfce2320f1bf0904f4c822ea
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