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stat.ML2018
Visualizing Convolutional Neural Network Protein-Ligand Scoring
Joshua Hochuli, Alec Helbling, Tamar Skaist +2
Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand comp…
stat.ML2017★ 15 cited
Ligand Pose Optimization with Atomic Grid-Based Convolutional Neural Networks
Matthew Ragoza, Lillian Turner, David Ryan Koes
Docking is an important tool in computational drug discovery that aims to predict the binding pose of a ligand to a target protein through a combination of pose scoring and optimiz…