Wendy D. Cornell

Publication Activity (10 Years)

Years Active: 1995-2022
Publications (10 Years): 7

Top Topics

Physicochemical Properties

Probability Models

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)
Jannis Born, Yoel Shoshan, Tien Huynh, Wendy D. Cornell, Eric J. Martin, Matteo Manica
On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction. J. Chem. Inf. Model. 62 (18) (2022)
Jannis Born, Tien Huynh, Astrid Stroobants, Wendy D. Cornell, Matteo Manica
Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model. J. Chem. Inf. Model. 62 (2) (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)
Robert P. Sheridan, Vladimir N. Maiorov, M. Katharine Holloway, Wendy D. Cornell, Ying-Duo Gao
Drug-like Density: A Method of Quantifying the "Bindability" of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank. J. Chem. Inf. Model. 50 (11) (2010)
Robert P. Sheridan, Kiyean Nam, Vladimir N. Maiorov, Daniel R. McMasters, Wendy D. Cornell
QSAR Models for Predicting the Similarity in Binding Profiles for Pairs of Protein Kinases and the Variation of Models between Experimental Data Sets. J. Chem. Inf. Model. 49 (8) (2009)
Robert P. Sheridan, Georgia B. McGaughey, Wendy D. Cornell
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results. J. Comput. Aided Mol. Des. 22 (3-4) (2008)
Georgia B. McGaughey, Robert P. Sheridan, Christopher I. Bayly, J. Christopher Culberson, Constantine Kreatsoulas, Stacey Lindsley, Vladimir N. Maiorov, Jean-François Truchon, Wendy D. Cornell
Comparison of Topological, Shape, and Docking Methods in Virtual Screening. J. Chem. Inf. Model. 47 (4) (2007)
Wendy D. Cornell, Maria P. Ha, Yax Sun, Peter A. Kollman
Application of a simple diagonal force field to the simulation of cyclopentane conformational dynamics. J. Comput. Chem. 17 (13) (1996)
Piotr Cieplak, Wendy D. Cornell, Christopher I. Bayly, Peter A. Kollman
Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins. J. Comput. Chem. 16 (11) (1995)
Alain St.-Amant, Wendy D. Cornell, Peter A. Kollman, Thomas A. Halgren
Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory. J. Comput. Chem. 16 (12) (1995)