SAFIRE: AI predicted ADME for drug discovery: leveraging bioprint

26 June 2024


Join Dr Carleton Sage to learn about predicting ADME properties as a key approach to improving the efficiency of small molecule drug discovery. AI ADME model development approaches and case studies within drug discovery projects will be discussed.

SAFIRE: AI predicted ADME

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Dr. Sage will discuss the integration of AI/ML approaches into small molecule drug discovery campaigns. The process of moving from the identification of active compounds (hits) through lead identification to the prosecution of a lead optimization project is complicated, and project data outside of routinely tested potency is often sparse, especially around important measurements of ADME properties of project molecules. He will explain the genesis, the foundation of high quality data sets and the technical development of SAFIRE (Suite of ADMET Predictions For In Silico Refinement and Evaluation), a suite of AI-based ADME predictive models intended for use in small molecule drug discovery.

Additionally, he will discuss the appropriate use and interpretation of the performance of general models of ADME properties as well as approaches for building models specific to the chemical space being explored in a drug discovery project. Finally, Dr. Sage will describe a retrospective analysis of a multi-year small molecule GPCR drug discovery project and demonstrate how AI models can be used to improve project decision making, as well as improve human resource and time utilisation.

Key learning points:

  • Understand the use of Artificial Intelligence methodologies in the development and application of ADME-based models
  • Understand the importance of high-quality data and chemical space coverage in AI approaches to ADME model development
  • Learn appropriate use of AI-based ADME models from the application of SAFIRE in real drug discovery projects
  • See how application of SAFIRE as part of the screening process can increase the likelihood of success from the beginning of drug discovery projects.

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Carleton Sage, PhD, DiscoveryAI Business Line Leader, leads and contributes to the development and application of AI/ML approaches to drug discovery in support of Eurofins’ line of SAS tools and in the support of Integrated Drug Discovery across many target classes. He has been developing and applying computational approaches to drug discovery for more than 25 years. Prior to joining Eurofins, Carleton was a founder and Vice President of Computational Sciences at Beacon Discovery where he was involved in hit discovery through lead optimisation for several integrated drug discovery projects focused on GPCRs. Over his career, Carleton has contributed to dozens of drug discovery campaigns which have put more than 10 compounds into human clinical trials, and have resulted in two compounds reaching the market, Belviq (2014) and Velsipity (2023).
Dr Sage holds a PhD in Biochemistry and Molecular Biology from the University of California, Santa Barbara, and completed a postdoctoral fellowship in X-Ray Crystallography from the University of California, San Francisco. Dr Sage is a co-author on more than 30 publications and patents.


Is the webinar free?
Yes – there is no charge to watch the webinar, either live or on-demand.

When will the webinar take place?
The webinar will take place live on 26th June at 16:00 BST/ 8:00 PT

I’m busy. Can I watch it later?
The webinar will become available to watch on-demand shortly after the live webinar takes place.

What are the benefits of attending live?
During the live webinar, you’ll be able to ask the speakers your questions, which will then be answered during the live Q&A session towards the end of the webinar.

How long will the webinar be?
This webinar will last for up to one hour.

What do I need to watch this webinar?
All you need is a computer with an internet connection. Be sure to use headphones if in an office environment.

Do I receive a certificate?
Yes, you will receive a certificate if you attend the webinar live. The certificate will be sent with your on-demand video link.