Making AI work in discovery chemistry: precision, trust, and the cost of getting it wrong 

Director of Science, Optibrium

Nathan leads Optibrium’s Research and Application Science teams, developing new methods while ensuring customer feedback directly shapes R&D priorities. He was previously Director of Digital Chemistry at Healx, where he led the development of AI-powered computational methods for rare disease drug discovery, and before that led the Cheminformatics team at BenevolentAI and founded the In Silico Medicinal Chemistry team at The Institute of Cancer Research, delivering significant impact on drugs in active clinical trials. A globally recognised thought leader in cheminformatics and computational chemistry, Nathan is a Fellow of the Royal Society of Chemistry and sits on the Editorial Advisory Boards of the Journal of Chemical Information and Modeling and ChemMedChem. He invented the first multi-objective de novo molecular design system, published in 2004, and has authored over 50 peer-reviewed papers and four books. He won the 2017 Corwin Hansch Award for his outstanding contributions to the field.

Professor at University of Oxford 

Charlotte Deane MBE FRS is Professor of Statistics at the University of Oxford, Executive Chair of the Engineering and Physical Sciences Research Council (EPSRC) and Co-Founder of Dalton Tx. She leads the Oxford Protein Informatics Group, developing open-access algorithms and tools widely used in academia and industry for drug discovery. A member of SAGE during the COVID-19 pandemic, she also served as UKRI’s COVID-19 Response Director. Charlotte is a Fellow of both the Royal Society and International Society for Computational Biology, and advises on the UK’s AI for Science strategy and the £8 million OpenBind initiative advancing AI-driven drug discovery. 

Chief Scientist at OpenADMET 

Pat Walters is the Chief Scientist at OpenADMET, an open-science initiative integrating high-throughput experimentation, structural biology, and machine learning to advance ADMET prediction. Alongside his work at OpenADMET, he serves as an Adjunct Professor in the Department of Bioengineering & Therapeutic Sciences at UCSF.  Pat brings over thirty years of industry leadership to his roles, having previously held senior positions at Relay Therapeutics and Vertex Pharmaceuticals. A dedicated educator and communicator, he is the author of the widely read blog “Practical Cheminformatics,” where he shares technical insights on computational drug discovery. 

Director/ Founder of Cambridge MedChem Consulting 

Dr Chris Swain is Director of Cambridge MedChem Consulting, which he founded in 2006. He previously spent 20 years at Merck as a Senior Director in medicinal chemistry, where he was also responsible for the computational chemistry group and was Chemistry Director of the team that discovered and developed the NK1 antagonist Emend. Chris has worked with over 80 organisations, including pharma companies, academic groups and start-ups, across medicinal and computational chemistry. He is an active Royal Society of Chemistry member and chair of Chemical Information and Computer Applications Group. Chris has organised numerous major international RSC conferences, including Artificial Intelligence in Chemistry. Chris has over 110 peer-reviewed publications.

Professor at Johannes Gutenberg University Mainz