2.6k citations · 3.6k across the 16 of their papers we have counts for
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Scaling Structure Aware Virtual Screening to Billions of Molecules with SPRINT
Andrew T. McNutt, Abhinav K. Adduri, Caleb N. Ellington +4
Virtual screening of small molecules against protein targets can accelerate drug discovery and development by predicting drug-target interactions (DTIs). However, structure-based m…
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule Generation
Ian Dunn, David Ryan Koes
Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance…
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein Structure
Ian Dunn, David Ryan Koes
Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D…
SidechainNet: An All-Atom Protein Structure Dataset for Machine Learning
Jonathan E. King, David Ryan Koes
Despite recent advancements in deep learning methods for protein structure prediction and representation, little focus has been directed at the simultaneous inclusion and predictio…
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…