Visualizing Convolutional Neural Network Protein-Ligand Scoring

1 code implementation • 6 Mar 2018 • Joshua Hochuli, Alec Helbling, Tamar Skaist, Matthew Ragoza, David Ryan Koes

Here we present three methods for visualizing how individual protein-ligand complexes are interpreted by 3D convolutional neural networks.

Protein-Ligand Scoring with Convolutional Neural Networks

2 code implementations • 8 Dec 2016 • Matthew Ragoza, Joshua Hochuli, Elisa Idrobo, Jocelyn Sunseri, David Ryan Koes

A CNN scoring function automatically learns the key features of protein-ligand interactions that correlate with binding.

Drug Discovery Pose Prediction