Joint with: AI in Molecular Biology
Computational Advances in Drug Discovery
Sep 15–18, 2025 | Eldorado Hotel & Spa, Santa Fe, NM, United States
Scientific Organizers:
Karen Akinsanya, Alexander Hillisch and Najat Khan
In Person
On Demand
Sep 15–18, 2025 | Eldorado Hotel & Spa, Santa Fe, NM, United States
Scientific Organizers:
Karen Akinsanya, Alexander Hillisch and Najat Khan
Available Formats:
In Person
On Demand
Supported by the Directors' Fund
Available Formats: = In Person = On Demand
Monday, September 15, 2025
Booking Function
Merchandise Options
Registration Options
Registration
4:00–8:00 PM
Welcome Mixer
6:00–8:00 PM
Tuesday, September 16, 2025
Breakfast
7:00–8:00 AM
Poster Setup
7:30–8:00 AM
Poster Viewing
7:30–5:00 PM
Welcome and Keynote Address
8:00–9:00 AM
Rommie E. Amaro †, University of California, San Diego
Emerging Computational Methods for the Rational Discovery of Allosteric Drugs
Emerging Computational Methods for the Rational Discovery of Allosteric Drugs
Computation Methods in Structure-Based Small Molecule Design
9:00–11:15 AM
Michael Bronstein †, University of Oxford
Generative Active Learning for the Search of Small-Molecule Protein Binders
Generative Active Learning for the Search of Small-Molecule Protein Binders
Speaker to be Announced
Speaker to be Announced
Short Talk(s) Chosen from Abstracts
Coffee Break
9:30–9:50 AM
Lunch
11:15–12:15 PM
Posters
12:00–2:30 PM
Symposia Spotlight 1: Late-breaking research presentations selected from abstract submissions
2:30–4:30 PM
Short Talk(s) Chosen from Abstracts
Coffee Available
4:30–5:00 PM
Computational Methods in Protein Therapeutic Design
5:00–7:00 PM
Christian Stegmann, Absci
Antibody Design Against Multiple Therapeutic Antigens Using Generative Inverse Folding
Antibody Design Against Multiple Therapeutic Antigens Using Generative Inverse Folding
Speaker to be Announced
Sebastian Kelm, UCB Pharma
in silico Antibody Design
in silico Antibody Design
Short Talk(s) Chosen from Abstracts
On Own for Dinner
7:00–8:00 PM
Wednesday, September 17, 2025
Breakfast
7:00–8:00 AM
AI-based Acceleration of Multi-Omics Advances in Cell Biology
8:00–11:00 AM
Daniel J. Anderson, Eikon Therapeutics
Single Molecule Tracking in Drug Discovery and Systems Biology
Single Molecule Tracking in Drug Discovery and Systems Biology
Speaker to be Announced
Richard Bonneau, Genentech
Tissue and Cellular Spatiotemporal Dynamics in Cancer
Tissue and Cellular Spatiotemporal Dynamics in Cancer
Ben Lehner, Wellcome Sanger Institute
Site Saturation Mutagenesis of Human Protein Domains Reveals the Contribution of Protein Destabilization to Genetic Disease
Site Saturation Mutagenesis of Human Protein Domains Reveals the Contribution of Protein Destabilization to Genetic Disease
Short Talk(s) Chosen from Abstracts
Coffee Break
9:00–9:20 AM
Poster Setup
11:00–1:00 PM
On Own for Lunch
11:00–1:30 PM
Poster Viewing
1:00–10:00 PM
Career Roundtable (Joint)
1:30–2:30 PM
Coffee Available
4:30–5:00 PM
Advances in Predictive Toxicology Methods
5:00–7:00 PM
Lusine Tonoyan †, University of Alberta
Machine Learning in Toxicological Sciences: Opportunities for Assessing Drug Toxicity
Machine Learning in Toxicological Sciences: Opportunities for Assessing Drug Toxicity
Speaker to be Announced
Lara Kuhnke †, Bayer AG
Development of AMES Mutagenicity Prediction Tools Through Machine Learning and Quantum Chemistry
Development of AMES Mutagenicity Prediction Tools Through Machine Learning and Quantum Chemistry
Short Talk(s) Chosen from Abstracts
Social Hour with Lite Bites
7:00–8:00 PM
Posters
7:30–10:00 PM
Thursday, September 18, 2025
Breakfast
7:00–8:00 AM
Machine Learning Applications in Translational Science
8:00–11:00 AM
Tali Raveh-Sadka, Immunai
Identification of High Confidence Candidate Markers for Macrophage Infiltrating Tumor Microenvironment Through Single Cell Genomic Atlases
Identification of High Confidence Candidate Markers for Macrophage Infiltrating Tumor Microenvironment Through Single Cell Genomic Atlases
Bissan Al-Lazikani, University of Texas MD Anderson Cancer Center
The Kinase Polypharmacology Landscape of Clinical PARP Inhibitors
The Kinase Polypharmacology Landscape of Clinical PARP Inhibitors
Lili Peng †, Amgen
The Next Decade of Computational Biology Leveraging AI/ML in Drug Discovery
The Next Decade of Computational Biology Leveraging AI/ML in Drug Discovery
Gayle Wittenberg, Janssen R&D, LLC
A Multimodal Digital Biomarker of Functional Deficits in Early‐Stage Alzheimer’s Disease
A Multimodal Digital Biomarker of Functional Deficits in Early‐Stage Alzheimer’s Disease
Short Talk(s) Chosen from Abstracts
Coffee Break
9:00–9:20 AM
On Own for Lunch
11:00–2:30 PM
Symposia Spotlight 2: Late-breaking research presentations selected from abstract submissions
2:30–4:30 PM
Short Talk(s) Chosen from Abstracts
Coffee Available
4:30–5:00 PM
Panel: Opportunities and Challenges in Computational Drug Discovery and Development?
5:00–6:45 PM
* Karen Akinsanya, Schrödinger
Najat Khan, Recursion Pharmaceuticals
Alexander Hillisch, UCB BioSciences GmbH
Richard Bonneau, Genentech
Meeting Wrap-Up: Outcomes and Future Directions (Organizers)
6:45–7:00 PM
Social Hour with Lite Bites
7:00–8:00 PM
Cash Bar
8:00–11:00 PM
Entertainment
8:00–11:00 PM
Friday, September 19, 2025
Departure
12:00–11:59 PM
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