95 citations · 96 across the 2 of their papers we have counts for
2 papers
q-bio.BM2022★ 1 cited
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone +3
Proteins in complex with small molecule ligands represent the core of structure-based drug discovery. However, three-dimensional representations are absent from most deep-learning-…
q-bio.BM2019★ 95 cited
Combining docking pose rank and structure with deep learning improves protein-ligand binding mode prediction
Joseph A. Morrone, Jeffrey K. Weber, Tien Huynh +2
We present a simple, modular graph-based convolutional neural network that takes structural information from protein-ligand complexes as input to generate models for activity and b…