Machine learning prediction of inter-fragment interaction...

Chemical Physics Letters 2020 / 10 Vol. 757

Machine learning prediction of inter-fragment interaction energies between ligand and amino-acid residues on the fragment molecular orbital calculations for Janus kinase – inhibitor complex

Tokutomi, Shusuke, Shimamura, Kohei, Fukuzawa, Kaori, Tanaka, Shigenori
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Volume:
757
Journal:
Chemical Physics Letters
DOI:
10.1016/j.cplett.2020.137883
Date:
October, 2020
File:
PDF, 2.21 MB
2020
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