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| Graph algorithms
(Chair: Peter Willett) |
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| 9:00-9:30 | Connected subgraph fingerprint: from theory to applications. Louis Bellmann Universität Hamburg – Abstract Slides |
| 9:30-10:00 | Homology modelling with probabilistic restraint graphs. Evgeni Grazhdankin University of Helsinki – Abstract Slides |
| 10:00-10:30 | The secrets of fast SMARTS matching. John Mayfield NextMove Software – Abstract Slides |
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| 10:30-11:00 | Coffe/Tea |
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| QSAR
(Chair: Matthias Rarey) |
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| 11:00-11:30 | 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 – Abstract Slides |
| 11:30-12:00 | Free energy perturbation and Free-Wilson models compared and contrasted. Martin Packer AstraZeneca – Abstract Slides |
| 12:00-12:30 | Conformal calibration of probabilistic predictions. Sébastien Guesné Lhasa Limited – Abstract |
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| 12:30-14:00 | Buffet lunch
Posters and exhibition |
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| Case studies II
(Chair: Henriette Willems) |
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| 14:00-14:30 | Predicting polypharmacology in kinases. Lindsey Burggraaff Leiden University – Abstract |
| 14:30-15:00 | Validating property and metabolite predictions for some novel antimalarial compounds. Robert D. Clark Simulations Plus – Abstract Slides |
| 15:00-15:30 | Structural chemoinformatics tools for GPCR structure-based drug design. Chris de Graaf Sosei Heptares – Abstract |
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| 15:30-16:00 | Coffee/Tea |
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| Methods II
(Chair: John Delaney) |
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| 16:00-16:30 | Network- driven drug discovery. Ben Allen e-Therapeutics – Abstract |
| 16:30-17:00 | Privacy preserving knowledge transfer from corporate data to federative models. Thierry Hanser Lhasa Limited – Abstract Slides |
| 17:00-17:30 | Fragment hotspot mapping to drive the semi-automated elaboration of fragment screening hits. Mihaela Smilova University of Oxford – Abstract |
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| 17:30 | Posters and exhibition |
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| 18:30 | Coaches to Cutler’s Hall
Conference dinner |
