Wednesday 19th June

Molecular spaces

(Chair: Nathan Brown)

9:00-9:30 The encyclopaedia of functional groups. Peter Ertl Novartis Institutes for BioMedical Research – Abstract  Slides
9:30-10:00 Traversing enormous regions of chemical space with the GPU. Paul Hawkins OpenEye Scientific – Abstract  Slides
10:00-10:30 Linking chemical and biological space for tracking target innovation trends. Barbara Zdrazil University of Vienna – Abstract  Slides

10:30-11:00 Coffe/Tea

Machine learning II

(Chair: Antonio de la Vega de León)

11:00-11:30 Molecular hetero-encoders derived descriptors and their use in QSAR and de novo generation. Esben Jannik Bjerrum AstraZeneca – Abstract  Slides
11:30-12:00 Deep generative models for 3D compound design from fragment screens. Fergus Imrie University of Oxford – Abstract  Slides
12:00-12:30 Planning chemical syntheses with deep neural networks and Monte Carlo tree search. Marwin Segler BenevolentAI – Abstract

12:30-14:00 Sit-down lunch