48 citations · 143 across the 38 of their papers we have counts for
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q-bio.BM2021★ 2 cited
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
Austin Clyde, Thomas Brettin, Alexander Partin +8
We propose a benchmark to study surrogate model accuracy for protein-ligand docking. We share a dataset consisting of 200 million 3D complex structures and 2D structure scores acro…
q-bio.BM2019★ 11 cited
Deep Generative Model Driven Protein Folding Simulation
Heng Ma, Debsindhu Bhowmik, Hyungro Lee +4
Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enab…