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
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DOI: 10.1016/j.cplett.2020.137883
Abstract: Abstract Inter-Fragment Interaction Energies (IFIEs) obtained by Fragment Molecular Orbital (FMO) method can quantitatively measure the effective interactions between ligand and residues in protein, which are therefore useful for drug discovery. However, it has not… read more here.
Keywords: machine learning; fragment interaction; inter fragment; molecular orbital ... See more keywords