32 citations · 34 across the 3 of their papers we have counts for
3 papers
A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly
Rohan V. Koodli, Alexander S. Powers, Ayush Pandit +2
A common starting point for drug design is to find small chemical groups or "fragments" that form interactions with distinct subregions in a protein binding pocket. The subsequent…
Geometric Latent Diffusion Models for 3D Molecule Generation
Minkai Xu, Alexander Powers, Ron Dror +2
Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as mol…
FlexVDW: A machine learning approach to account for protein flexibility in ligand docking
Patricia Suriana, Joseph M. Paggi, Ron O. Dror
Most widely used ligand docking methods assume a rigid protein structure. This leads to problems when the structure of the target protein deforms upon ligand binding. In particular…