Search Results for author: Rajendra Uprety

Found 1 papers, 0 papers with code

Machine Learning Harnesses Molecular Dynamics to Discover New $μ$ Opioid Chemotypes

no code implementations12 Mar 2018 Evan N. Feinberg, Amir Barati Farimani, Rajendra Uprety, Amanda Hunkele, Gavril W. Pasternak, Susruta Majumdar, Vijay S. Pande

Computational chemists typically assay drug candidates by virtually screening compounds against crystal structures of a protein despite the fact that some targets, like the $\mu$ Opioid Receptor and other members of the GPCR family, traverse many non-crystallographic states.

BIG-bench Machine Learning

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