Ionization Prediction Summit Webinar Series: Session 1 – Fundamentals of Ionization
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  • 8:00-9:00 am PDT
  • Online

Ionization Prediction Summit Webinar Series: Modeling of pKa and Ionization-dependent Properties Multi-Day Mini-Conference and Expert Panel

Join us for a 4-part webinar series, where industry experts will share insight, tools, and case studies showing how ionization modeling can inform drug discovery and decision-making.

The webinar series will take place on consecutive Tuesdays starting October 24th and concluding November 14th. We encourage you to register for all four hour-long summit sessions. If you cannot attend one that you registered for, we will send a link to the recording afterward.

Dates: October 24th | October 31st | November 7th | November 14th
Time: 8:00-9:00 am PT

Multiprotic ionization is often poorly understood in the pharmaceutical industry. Luckily, new perspectives and tools are available that fully explain the complex multiprotic ionization phenomena, as well as offer new quantities to provide valuable insights to focus your drug development programs.

In the Ionization Prediction Summit webinar series, leading industry experts will explain ionization, how ionization modeling works, how ionization models are influenced by the large amounts of industrial data, and how to get the answers you need from ionization modeling. They’ll share tools and case studies of how ionization modeling informed drug discovery and decision-making. The expert panel will also answer questions during each week’s Q&A session.


Session 1 (Oct. 24): Fundamentals of Ionization

  • Fundamentals of Ionization and Ionization Modeling – Dr. Robert Fraczkiewicz, Simulations Plus
  • New pKa model in ADMET Predictor 11 – Dr. Robert Fraczkiewicz, Simulations Plus

Session 2 (Oct. 31): Data Collaboration and Model Validation #1

  • Impact of collaborative pKa modeling – Dr. Michael Reutlinger, Roche
  • Improving pKa modelling through active collaborations – Dr. Huy Nguyen, Genentech

Session 3 (Nov. 7): Data Collaboration and Model Validation #2

  • Contributed data, collaboration and experience with ionization models – Dr. Antonius ter Laak, Senior Scientist, Computational Molecular Design team, Bayer Pharmaceuticals and Bayer Crop Science
  • Utilizing pKa Values for Effective Crop Protection: On Systemicity and Efficacy of Molecules – Dr. Sergio Grimbs, Computational Life Science, Crop Science, Bayer AG
  • Chemistry Space Exploration: Data and Coverage Considerations – Dr. Eric Jamois, Simulations Plus

Session 4 (Nov. 14): Experimental Aspects of pKa Measurements

  • Clofazimine pKa Determination: the Underestimated Yet Significant Influence of Molecular Aggregation – Dr. Tatjana Verbić, University of Belgrade
  • Flavonoids and Some Examples of Challenged pKa Determination – Dr. Rebeca Ruiz, Pion Inc.
  • The Power of Data Sharing – Dr. Eric Jamois, Simulations Plus