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| 9:00-10:45 | Registration |
| 10:45-11:00 | Introduction |
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| Machine Learning I
(Chair: Val Gillet) |
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| 11:00-11:30 | Imputation of assay bioactivity data using deep learning. Tom Whitehead Intellegens – Abstract Slides |
| 11:30-12:00 | Validating automated design and active learning. Stephen Pickett GlaxoSmithKline – Abstract |
| 12:00-12:30 | Drug molecule de novo design by multi- objective reinforcement learning for polypharmacology. Xuhan Liu Leiden University – Abstract |
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| 12:30-14:00 | Sit-down lunch
Poster set-up and exhibition |
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| Case studies I
(Chair: Garrett Morris) |
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| 14:00-14:30 | A case study of academic drug discovery enabled by virtual screening. Henriette Willems University of Cambridge. – Abstract Slides |
| 14:30-15:00 | A case study of toxicity prediction including reliability and confidence estimation. Andrea Morger Charité Universitätsmedizin Berlin – Abstract |
| 15:00-15:30 | Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI): A review from the past 8 years of real world examples. Alexander G. Dossetter MedChemica – Abstract |
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| 15:30-16:00 | Coffee/Tea |
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| Methods I
(Chair: Stephen Pickett) |
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| 16:00-16:30 | Improving RDKit’s conformer generator to sample macrocycles. Shuzhe Wang ETH Zürich – Abstract |
| 16:30-17:00 | Design in 2D, model in 3D: live 3D pose generation from 2D sketches. Paolo Tosco Cresset – Abstract Slides |
| 17:00-17:30 | Topological data analysis of conformational space. Lee Steinberg University of Southampton – Abstract |
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| 17:30 | MGMS AGM |
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| 18:30 | Drinks reception
Buffet supper Posters and exhibition |
