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| Molecular spaces
(Chair: Nathan Brown) |
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| 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 |
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| 10:30-11:00 | Coffe/Tea |
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| Machine learning II
(Chair: Antonio de la Vega de León) |
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| 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 |
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| 12:30-14:00 | Sit-down lunch
Departure |
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