Tuesday 18th June

Graph algorithms

(Chair: Peter Willett)

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

10:30-11:00 Coffe/Tea


(Chair: Matthias Rarey)

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

12:30-14:00 Buffet lunch

Posters and exhibition

Case studies II

(Chair: Henriette Willems)

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

15:30-16:00 Coffee/Tea

Methods II

(Chair: John Delaney)

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

17:30 Posters and exhibition

18:30 Coaches to Cutler’s Hall

Conference dinner