98 citations · 182 across the 7 of their papers we have counts for
3 papers · 1 filter
Binding Pathway of Opiates to Opioid Receptors Revealed by Unsupervised Machine Learning
Amir Barati Farimani, Evan N. Feinberg, Vijay S. Pande
Many important analgesics relieve pain by binding to the -Opioid Receptor (OR), which makes the OR among the most clinically relevant proteins of the G Protein Coupled Rec…
Machine Learning Harnesses Molecular Dynamics to Discover New Opioid Chemotypes
Evan N. Feinberg, Amir Barati Farimani, Rajendra Uprety +4
Computational chemists typically assay drug candidates by virtually screening compounds against crystal structures of a protein despite the fact that some targets, like the Opi…
PotentialNet for Molecular Property Prediction
Evan N. Feinberg, Debnil Sur, Zhenqin Wu +7
The arc of drug discovery entails a multiparameter optimization problem spanning vast length scales. They key parameters range from solubility (angstroms) to protein-ligand binding…