20 citations · 53 across the 13 of their papers we have counts for
4 papers · 1 filter
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…
Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins
Arvind Ramanathan, Heng Ma, Akash Parvatikar +1
We outline recent developments in artificial intelligence (AI) and machine learning (ML) techniques for integrative structural biology of intrinsically disordered proteins (IDP) en…
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Yadu Babuji, Ben Blaiszik, Tom Brettin +15
Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute re…
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…