Machine Learning Harnesses Molecular Dynamics to Discover New μ Opioid Chemotypes

2018/03/12 by Evan N. Feinberg, Feinberg, Evan N., Amir Barati Farimani +11
Computer Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Receptor Mechanisms and Signaling

paper · pdf · doi:10.48550/arxiv.1803.04479

Abstract

Computational chemists typically assay drug candidates by virtually screening compounds against crystal structures of a protein despite the fact that some targets, like the μ Opioid Receptor and other members of the GPCR family, traverse many non-crystallographic states. We discover new conformational states of μOR with molecular dynamics simulation and then machine learn ligand-structure relationships to predict opioid ligand function. These artificial intelligence models identified a novel μ opioid chemotype.

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