Report by Wendy Warr on Herman Skolnik Award Symposium 2023 Honoring Patrick Walters is Freely Available

At the ACS National Fall Meeting for 2023, Patrick Walters received the Herman Skolnik Award for his contributions to the fields of chemical information and cheminformatics applied to computer-aided drug discovery research. A report about talks given at this award symposium was written for the ACS CINF Chemical Information Bulletin by Wendy Warr (wendy@warr.com) where it is scheduled to appear in March 2024. This report is also freely available from her website.

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Oral presentations at this award symposium

  • New ways of working. How virtual compound generators and retrosynthesis prediction are changing the way we work. Speaker: Clara Christ of Bayer, Germany (with co-authors Yannic Alber, Hans Briem, Michael Hahn, Gary Hermann, Florian Koelling, Mario Lobell, Georg Mogk, Florian Mrugalla, and Michael Schimeczek).
  • Complementing the medicinal chemists’ toolbox with cloud-based deep learning models. Speaker: Barry Bunin of Collaborative Drug Discovery (CDD).
  • Unlocking the potential of computational chemistry via integration of tools, data, and people. Speakers: Yakov Pechersky, Eric Manas of Treeline Biosciences.
  • Hierarchical splitting: a novel method for data splitting that improves model performance in real-world drug discovery. Speaker: Ankit Gupta, Reverie Labs.
  • Binding structures and strengths through generative machine learning. Speakers Hannes Stärk and Bowen Jing of Massachusetts Institute of Technology.
  • Machine learning in computer-aided drug discovery is harder than you might think. Speakers: Ajay Jain and his co-author Ann Cleves are Vice Presidents of Research and Application Science, respectively, of the BioPharmics Division of Optibrium.
  • Molecular modeling evolves beyond metrics of similarity. “A sea-change into something rich and strange.” Speaker: Anthony Nicholls of OpenEye, Cadence Molecular Sciences.
  • A rising tide lifts all boats. Speaker: Georgia McGaughey of Vertex Pharmaceuticals.
  • Explainable machine learning in drug discovery. Speaker: Jürgen Bajorath of the University of Bonn, Germany.
  • Tributes to Pat Walters. Speaker: Mark Murcko of Relay Therapeutics.
  • Artificial intelligence in drug discovery: revolution, evolution, or complete nonsense. Speaker: Pat Walters of Relay Therapeutics gave the award address.