Computational Advances in Drug Discovery

May 07–10, 2026 | Park Plaza Riverbank London, London, United Kingdom
Scientific Organizers: Karen Akinsanya, Alexander Hillisch, Najat Khan, and Gang Liu

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  In Person
  On Demand
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May 07–10, 2026 | Park Plaza Riverbank London, London, United Kingdom

Scientific Organizers: Karen Akinsanya, Alexander Hillisch, Najat Khan, and Gang Liu

Supported by:

***Meeting program subject to change.

Available Formats:     = Livestream   = In Person     = On Demand
Thursday, May 7, 2026
Registration
4:00–8:00 PM
 Ballroom Foyer
Welcome Mixer
6:00–8:00 PM
 Ballroom Foyer
Friday, May 8, 2026
Breakfast
7:30–8:30 AM
 Individual Hotel
Poster Setup
8:00–8:30 AM
 Ballroom 2
Coffee Available
8:00–8:30 AM
 Ballroom Foyer
Poster Viewing
8:15–5:00 PM
 Ballroom 2
Welcome Remarks
8:30–8:40 AM
 Ballroom 1
Keynote Address
8:40–9:30 AM
 Ballroom 1
Simon Richards, Isomorphic Labs
Development and Application of an AI-First Drug Design Platform at Isomorphic Labs
Computation Methods in Structure-Based Small Molecule Design
9:30–11:45 AM
 Ballroom 1
Christina Schindler, Merck KGaA
Computational Drug Design across Different Modalities
Richard Bonneau, Genentech
Avoiding Funnels: Using Active Learning and Generative AI to Drive Drug Discovery
Heidi Koldsoe, Antares Therapeutics
Drugging the Undruggable: Leveraging Computational Techniques to Drive Compound Design
Peter Coveney †, University College London
Short Talk: Discovery of a Nanomolar Active Molecule Using an Integrated Workflow Comprising AI, Physics and Experiment
Coffee Break
10:00–10:20 AM
 Ballroom Foyer
Lunch
11:45–12:45 PM
 Ballroom 2
Poster Session 1
12:30–2:30 PM
 Ballroom 2
Symposia Spotlight
2:30–4:30 PM
 Ballroom 1
Benoit Lehallier †, Alkahest
Scalable Drug Discovery and Disease Interception by Unlocking Preclinical Molecular Signals from 100 Million Longitudinal Plasma Samples
Bar Makovoz †, Cellular Intelligence
Predictive Modeling of Context-Dependent Cell Signaling Enables Rational Pluripotent Stem Cell-Based Disease Models
Artem Ashurov †, University Hospital of Cologne
Structure-guided Targeting of CMV for Synergistic Neutralization
Adam Pecina †, IOCB Prague
Fast and Reliable Quantum Mechanical Scoring for Protein-Ligand Affinity Prediction in Structure-Based Drug Design
Lewis Mervin †, Apheris
Federated Training of Multi-Task ADMET Models Across Distributed Pharmaceutical Data
Chinmaya Joisa †, UNC Chapel Hill
Integrating Drug-Target Profiling and Network Diffusion for Generalizable Prediction of Kinase Inhibitor Response in Patient-Derived Xenografts
Coffee Available
4:30–5:00 PM
 Ballroom Foyer
Computational Methods in Protein Therapeutic Design
5:00–7:00 PM
 Ballroom 1
Amer-Denis Akkad, Absci
Harnessing Generative AI to Creation and Development of ABS-201: A Novel Anti-PRLR Antibody for Androgenic Alopecia
Bingxu Liu, University of Washington
Peptide-MHCI (pMHCI) Binder Design
Sebastian Kelm, UCB Pharma
in silico Antibody Design
Giuseppe Maccari †, Fondazione Biotecnopolo di Siena
Short Talk: Generative Control of Antibody Dynamics: Fine-Tuning ProteinMPNN for Flexibility-Guided In Silico Maturation
Christina Christodoulou †, University College London
Short Talk: Does Disorder Drive Barrier Crossing? Predicting Peptide Penetration from Disorder Features
On Own for Dinner
7:00–8:00 PM
Saturday, May 9, 2026
Breakfast
7:30–8:30 AM
 Individual Hotel
Poster Setup
8:00–8:30 AM
 Ballroom 2
Coffee Available
8:00–8:30 AM
 Ballroom Foyer
Poster Viewing
8:15–5:00 PM
 Ballroom 2
AI-based Acceleration of Multi-Omics Advances in Cell Biology
8:30–11:30 AM
 Ballroom 1
Daniel J. Anderson, Eikon Therapeutics
Single Molecule Tracking in Drug Discovery and Systems Biology
Alexander Hillisch, UCB BioSciences GmbH
Holistic De Novo Drug Design at UCB
Ben Lehner, Wellcome Sanger Institute
Complete Allosteric Maps for Drug Discovery
Parashar Dhapola †, Nygen Analytics AB
Short Talk: Multi-Agent AI Enables Evidence-Based Cell Type Annotation for Drug Discovery
Alyssa Rosenbloom †, Nomic Bio
Short Talk: Large-Scale Proteomics for AI/ML applications: insights from quantifying 1,000 proteins in 20,000 samples
Coffee Break
9:30–9:50 AM
 Ballroom Foyer
Award Recipient Acknowledgement
9:50–9:55 AM
 Ballroom 1
Lunch
11:30–12:30 PM
 Ballroom 2
Poster Session 2
12:30–2:30 PM
 Ballroom 2
Career Roundtable
3:30–4:30 PM
 Ballroom 1
Coffee Available
4:30–5:00 PM
 Ballroom Foyer
Advances in Predictive Toxicology Methods
5:00–7:00 PM
 Ballroom 1
Blanca Rodriguez, University of Oxford
Digital Twins and In Silico Clinical Trials for Drug Discovery
Friedemann Schmidt, Sanofi
Decoding Toxicology: Computational Frameworks for Next-Generation Predictive Safety
Henrik Renner, Evotec SE
Human iPSC High-throughput Screening for Teratogenicity Hazard Identification
Steven Jerome †, Schrodinger
Short Talk: Predictive Toxicology: A Physics-Based Cloud Workflow for Mitigating Off-Target Liabilities
Ashkan Golshani †, Carleton University
Short Talk: Off-Target–Aware AI Platform for Peptide Drug Discovery and Its Application to Heparin-Induced Thrombocytopenia
On Own for Dinner
7:00–8:00 PM
Sunday, May 10, 2026
Breakfast
7:30–8:30 AM
 Individual Hotel
Coffee Available
8:00–8:30 AM
 Ballroom Foyer
Machine Learning Applications in Translational Science
8:30–11:30 AM
 Ballroom 1
Tali Raveh-Sadka, Immunai
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
Gayle Wittenberg, Janssen R&D, LLC
A Multimodal Digital Biomarker of Functional Deficits in Early‐Stage Alzheimer’s Disease
Kgabe Ronald Molepo, University of Cape Town
Short Talk: Interpretable Graph Neural Networks for Learning Drug–Gene Relationships and Inferring Phenotype Outcomes in Pharmacogenomics
Artem Sokolov †, Etiome
Short Talk: Temporal Biodynamics: An AI Platform for Stage-Relevant Target Identification in Chronic Disease Progression
Coffee Break
9:30–9:50 AM
 Ballroom Foyer
Lunch
11:30–12:30 PM
 Ballroom 2
Panel: Opportunities and Challenges in Computational Drug Discovery and Development?
2:30–4:30 PM
 Ballroom 1
* Karen Akinsanya, Schrödinger
Najat Khan, Recursion Pharmaceuticals
Alexander Hillisch, UCB BioSciences GmbH
Richard Bonneau, Genentech
Sharon Benzeno, Adaptive Biotechnologies
Coffee Available
4:30–5:00 PM
 Ballroom Foyer
AI Application in Global Health Drug Discovery
5:00–6:45 PM
 Ballroom 1
Jonathan E Gable, Novartis Biomedical Research
Diverse Application of AI in Drug Discovery at Novartis
Xiaoying Lv, Global Health Drug Discovery Institute
Generative AI-Enabled Hit identification & Lead Optimization in Early Drug Discovery
Fehintoluwa J Femi-Olabisi †, Mountain Top University
Short Talk: Molecular insights into the anti-diabetic activity of ethanol fractions of Cocos nucifera (Coconut) husk on Gestational Diabetes: an in silico study
Deeksha Tripathi †, Central University of Rajasthan
Short Talk: Disrupting the Mycobacterium tuberculosis Protein Tyrosine Kinase A and Protein tyrosine Phosphatase B Virulence Network: Integrated Computational and Experimental Identification of Novel Pyridine and Diazepane Derivatives as Potent Inhibitors
Meeting Wrap-Up: Outcomes and Future Directions (Organizers)
6:45–7:00 PM
 Ballroom 1
On Own for Dinner
7:00–8:00 PM
Monday, May 11, 2026
Departure
12:00–11:59 PM

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