Wendy D. Cornell

17 papers A* 1Journal 16
YearRankTypeTitle / Venue / Authors
2024 A* conf
SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery.
IJCAI
Bum Chul Kwon, Simona Rabinovici-Cohen, Beldine Moturi, Ruth Mwaura, Kezia Wahome, Oliver Njeru, Miguel Shinyenyi, Catherine Wanjiru, Sekou L. Remy, William Ogallo, Itai Guez, Parthasarathy Suryanarayanan, Joseph A. Morrone, Shreyans Sethi, Seung-gu Kang, Tien Huynh, Kenney Ng, Diwakar Mahajan, Hongyang Li, Matan Ninio, Shervin Ayati, Efrat Hexter, Wendy D. Cornell
2024 J jnl
Unsupervised and supervised AI on molecular dynamics simulations reveals complex characteristics of HLA-A2-peptide immunogenicity.
Briefings Bioinform.
Jeffrey K. Weber, Joseph A. Morrone, Seung-gu Kang, Leili Zhang, Lijun Lang, Diego Chowell, Chirag Krishna, Tien Huynh, Prerana Parthasarathy, Binquan Luan, Tyler J. Alban, Wendy D. Cornell, Timothy A. Chan
2022 J jnl
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.
Jannis Born, Tien Huynh, Astrid Stroobants, Wendy D. Cornell, Matteo Manica
2022 J jnl
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.
Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell
2022 J jnl
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation.
CoRR
Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone, Leili Zhang, Tien Huynh, Wendy D. Cornell
2022 J jnl
On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction.
J. Chem. Inf. Model.
Jannis Born, Yoel Shoshan, Tien Huynh, Wendy D. Cornell, Eric J. Martin, Matteo Manica
2022 J jnl
Simplified, interpretable graph convolutional neural networks for small molecule activity prediction.
J. Comput. Aided Mol. Des.
Jeffrey K. Weber, Joseph A. Morrone, Sugato Bagchi, Jan D. Estrada Pabon, Seung-gu Kang, Leili Zhang, Wendy D. Cornell
2021 J jnl
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
Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell
2020 J jnl
Combining Docking Pose Rank and Structure with Deep Learning Improves Protein-Ligand Binding Mode Prediction over a Baseline Docking Approach.
J. Chem. Inf. Model.
Joseph A. Morrone, Jeffrey K. Weber, Tien Huynh, Heng Luo, Wendy D. Cornell
2018 J jnl
Preface: Computational Technologies for Drug Discovery.
IBM J. Res. Dev.
Wendy D. Cornell
2010 J jnl
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.
Robert P. Sheridan, Vladimir N. Maiorov, M. Katharine Holloway, Wendy D. Cornell, Ying-Duo Gao
2009 J jnl
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.
Robert P. Sheridan, Kiyean Nam, Vladimir N. Maiorov, Daniel R. McMasters, Wendy D. Cornell
2008 J jnl
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results.
J. Comput. Aided Mol. Des.
Robert P. Sheridan, Georgia B. McGaughey, Wendy D. Cornell
2007 J jnl
Comparison of Topological, Shape, and Docking Methods in Virtual Screening.
J. Chem. Inf. Model.
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
1996 J jnl
Application of a simple diagonal force field to the simulation of cyclopentane conformational dynamics.
J. Comput. Chem.
Wendy D. Cornell, Maria P. Ha, Yax Sun, Peter A. Kollman
1995 J jnl
Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins.
J. Comput. Chem.
Piotr Cieplak, Wendy D. Cornell, Christopher I. Bayly, Peter A. Kollman
1995 J jnl
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.
Alain St.-Amant, Wendy D. Cornell, Peter A. Kollman, Thomas A. Halgren