Advances in Modeling Molecular Recognition, Molecular Design, and Rational Drug Development

Presentations

• Physics-Based Machine Learning Workflows and Large Language Models are Here for Physics, (Bio)Chemistry, and Drug Discovery.

  ORAL · Invited

  March 17, 2025, 6:00 PM – March 17, 2025, 6:36 PM

  Publication: Y. E. Wang*, K. O. Sun*, J. Li, X. Guan, O. Zhang, D. Bagni, T. Head-Gordon (2024). PDBBind Optimization to Create a High-Quality Protein-Ligand Binding Dataset for Binding Affinity Prediction. *equal contribution. <br>J. M. Cavanagh, K. Sun, A. Gritsevskiy, D. Bagni, T. D. Bannister, T. Head-Gordon (2024). SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration https://arxiv.org/abs/2409.02231<br>J. Li, O. Zhang, F. L. Kearns, M. Haghighatlari, C. Parks, R. E. Amaro, T. Head-Gordon (2024). Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design. J. Chem. Inform. Model., published online https://pubs.acs.org/doi/10.1021/acs.jcim.4c00634

  Presenters

  • Teresa Head-Gordon

    University of California, Berkeley

  Authors

  • Teresa Head-Gordon

    University of California, Berkeley

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• Combining physics and machine learning for computer-aided drug design

  ORAL · Invited

  March 17, 2025, 6:36 PM – March 17, 2025, 7:12 PM

  Presenters

  • Terra Sztain

    University of Michigan

  Authors

  • Terra Sztain

    University of Michigan

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• Multiscale simulation-guided enzyme nanostructure design for catalysis enhancement

  ORAL · Invited

  March 17, 2025, 7:12 PM – March 17, 2025, 7:48 PM

  Publication: https://doi.org/10.1016/j.checat.2022.09.018.<br>Manuscript in preparation, planned to submit to biophysical journal.

  Presenters

  • Chia-En Chang

    University of California, Riverside

  Authors

  • Chia-En Chang

    University of California, Riverside

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• Modeling Molecular Recognition with the Polarizable Gaussian Multipole Model

  ORAL · Invited

  March 17, 2025, 7:48 PM – March 17, 2025, 8:24 PM

  Presenters

  • Ray Luo

    University of California, Irvine

  Authors

  • Ray Luo

    University of California, Irvine

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• Following the Rabbit into Chemical Space

  ORAL · Invited

  March 17, 2025, 8:24 PM – March 17, 2025, 9:00 PM

  Publication: Large library docking identifies positive allosteric modulators of the calcium-sensing receptor. Liu F. et al., Chang W, Shoichet BK, Skiniotis G. Science. 2024 Sep 20;385(6715):eado1868. PMID: 39298584<br><br>The impact of Library Size and Scale of Testing on Virtual Screening. Liu F et al., Fraser JS, Moroz YS, Irwin JJ, Shoichet BK. bioRxiv 2024 Jul 11:2024.07.08.602536. doi: 10.1101/2024.07.08.602536. PMID: 39026784

  Presenters

  • Brian Shoichet

    University of California, San Francisco

  Authors

  • Brian Shoichet

    University of California, San Francisco

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