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ORCIDWendy D. Cornell
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2020 – today
- 2024
[c1]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:
SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery. IJCAI 2024: 8713-8716- 2022
- [j13]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): 391-404 (2022) - [j12]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): 240-257 (2022) - [j11]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): 801-816 (2022) - [j10]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): 4295-4299 (2022) - [i2]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 abs/2204.02513 (2022) - 2021
- [i1]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 abs/2107.08987 (2021) - 2020
- [j9]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): 4170-4179 (2020)
2010 – 2019
- 2018
- [j8]Wendy D. Cornell:
Preface: Computational Technologies for Drug Discovery. IBM J. Res. Dev. 62(6): 1-2 (2018) - 2010
- [j7]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): 2029-2040 (2010)
2000 – 2009
- 2009
- [j6]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): 1974-1985 (2009) - 2008
- [j5]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): 257-265 (2008) - 2007
- [j4]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): 1504-1519 (2007)
1990 – 1999
- 1996
- [j3]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): 1541-1548 (1996) - 1995
- [j2]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): 1357-1376 (1995) - [j1]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): 1483-1506 (1995)
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