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Journal Articles
- 2022
[j5]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)- [j4]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) - [j3]David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley:
Self-Focusing Virtual Screening with Active Design Space Pruning. J. Chem. Inf. Model. 62(16): 3854-3862 (2022) - [j2]Matteo Aldeghi, David E. Graff, Nathan C. Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley:
Roughness of Molecular Property Landscapes and Its Impact on Modellability. J. Chem. Inf. Model. 62(19): 4660-4671 (2022) - 2020
- [j1]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)
Conference and Workshop Papers
- 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
Informal and Other Publications
- 2022
- [i3]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) - [i2]David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley:
Self-focusing virtual screening with active design space pruning. CoRR abs/2205.01753 (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)
Coauthor Index
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