Jeffrey K. Weber

Publication Activity (10 Years)

Years Active: 2020-2022
Publications (10 Years): 5

Top Topics

Physicochemical Properties

Convolutional Neural Networks

Graph Structure

Generation Process

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Jeffrey K. Weber, Joseph A. Morrone, Sugato Bagchi, Jan D. Estrada Pabon, Seung-gu Kang, Leili Zhang, Wendy D. Cornell
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction. J. Comput. Aided Mol. Des. 36 (5) (2022)
Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone, Leili Zhang, Tien Huynh, Wendy D. Cornell
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation. CoRR (2022)
Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell
Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation. J. Chem. Inf. Model. 62 (4) (2022)
Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell
Analysis of training and seed bias in small molecules generated with a conditional graph-based variational autoencoder - Insights for practical AI-driven molecule generation. CoRR (2021)
Joseph A. Morrone, Jeffrey K. Weber, Tien Huynh, Heng Luo, Wendy D. Cornell
Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach. J. Chem. Inf. Model. 60 (9) (2020)