Conference Programme

We are working to finalise the programme as soon as possible. Below you can find a provisional programme with the planned sessions and speakers. Please be aware that this programme is subject to change.


Case studies

  • A case study of academic drug discovery enabled by virtual screening. Henriette Willems University of Cambridge.
  • A case study of toxicity prediction including reliability and confidence estimation.  Andrea Morger Charité Universitätsmedizin Berlin
  • Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI): A review from the past 8 years of real world examples. Alexander G. Dossetter MedChemica
  • Predicting polypharmacology in kinases. Lindsey Burggraaff Leiden University
  • Validating property and metabolite predictions for some novel antimalarial compounds. Robert D. Clark Simulations Plus
  • Structural chemoinformatics tools for GPCR structure-based drug design. Chris de Graaf Sosei Heptares


Graph algorithms

  • Connected subgraph fingerprint: from theory to applications. Louis Bellmann Universität Hamburg
  • Homology modelling with probabilistic restraint graphs. Evgeni Grazhdankin University of Helsinki
  • The secrets of fast SMARTS matching. John Mayfield NextMove Software


Machine learning

  • Imputation of assay bioactivity data using deep learning.  Tom Whitehead Intellegens
  • Validating automated design and active learning. Stephen Pickett GlaxoSmithKline
  • Drug molecule de novo design by multi- objective reinforcement learning for polypharmacology. Xuhan Liu Leiden University
  • Molecular hetero-encoders derived descriptors and their use in QSAR and de novo generation. Esben Jannik Bjerrum AstraZeneca
  • Deep generative models for 3D compound design from fragment screens. Fergus Imrie University of Oxford
  • Planning chemical syntheses with deep neural networks and Monte Carlo tree search. Marwin Segler BenevolentAI



  • Improving RDKit’s conformer generator to sample macrocycles. Shuzhe Wang ETH Zürich
  • Design in 2D, model in 3D: live 3D pose generation from 2D sketches. Paolo Tosco Cresset
  • Topological data analysis of conformational space. Lee Steinberg University of Southampton
  • Network- driven drug discovery. Ben Allen e-Therapeutics
  • Privacy preserving knowledge transfer from corporate data to federative models. Thierry Hanser Lhasa Limited
  • Fragment hotspot mapping to drive the semi-automated elaboration of fragment screening hits.  Mihaela Smilova University of Oxford


Molecular space

  • The encyclopaedia of functional groups. Peter Ertl Novartis Institutes for BioMedical Research
  • Traversing enormous regions of chemical space with the GPU. Paul Hawkins OpenEye Scientific
  • Linking chemical and biological space for tracking target innovation trends. Barbara Zdrazil University of Vienna



  • A new workflow for QSAR model development from small data sets: Integration of data curation, double cross-validation and consensus prediction tools. Kunal Roy Jadavpur University
  • Free energy perturbation and Free-Wilson models compared and contrasted. Martin Packer AstraZeneca
  • Conformal calibration of probabilistic predictions. Sébastien Guesné Lhasa Limited