2.6k citations · 3.6k across the 16 of their papers we have counts for
Showing 2017Show all
2 papers · 1 filter
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…
q-bio.BM2017★ 2.6k cited
Improvements to the APBS biomolecular solvation software suite
Elizabeth Jurrus, Dave Engel, Keith Star +21
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact i…