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Modelling Water in Biological SystemsA Cutting Edge Approaches to Drug Design Symposium |
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| School of Oriental and African Studies, Thornhaugh Street, Russell Square, London, UK | ||
| Friday, 28th March, 2014 |
| Home | Speakers | Schedule | Registration | Travel | Sponsors |
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Agenda for CEADD2014: Modelling water in biological systems.
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9am |
Registration opens |
| Session 1: Jon Mason chairing | |
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9.45- |
Jon Mason: Introduction - Water as the key 3rd dimension in drug design: software options & results (Heptares/Lundbeck) |
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10.20- |
Andreas Bortolato: Water-crafting GPCR ligands (Heptares) |
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10.55- |
Refreshments |
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11.25 – |
Jon Essex: Using molecular simulations to model water: water locations, binding affinities, and their influence on ligand binding. (University of Southampton) |
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12.00- |
Xavier Barril: Protein flexibility in solvation studies: striking the right balance between accuracy and precision. (University of Barcelona) |
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12.35 – |
Lunch and exhibition |
| Session 2: Shozeb Haider chairing | |
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13.50 – |
Marcus Fischer: Getting the GIST of water in docking. (University of Toronto) |
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14.25 – |
Phil Biggin: WaterDock - rapid and accurate positioning of water molecules for free! (University of Oxford) |
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15.00- |
Refreshments |
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Session 3: Chris Richardson chairing |
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15.30 – |
Jose Duca: Utilizing the power of water to design molecules keeping kinetic properties in mind (Novartis) |
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16.05- |
Simon Cross: WaterFLAP: Fast water prediction, scoring, and docking using GRID Molecular Interaction Fields (Molecular Discovery) |
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16.40- |
Chris Richardson – wrap up remarks |