Overview
The UK_QSAR and ChemoInformatics Group Spring 2011 Meeting was held on Thursday May 26th at the Manchester Interdisciplinary Biocentre (MIB) very near the centre of Manchester www.mib.ac.uk/.
Talks ranged from physics-based scoring functions for protein-ligand interactions, through defining work on Matched Molecular Pairs (MMPs) from AZ and GSK, a contribution on pKa prediction from ab initio bond lengths and finally two talks on ways to evolve chemical structures.
Interestingly for the first time, and by way of an experiment, this event included sponsorship by software companies:
Accelrys (www.accelrys.com)
Chemical Computing Group (www.chemcomp.com)
Schrödinger (www.schrodinger.com)
Programme
| Spring meeting (May 26th) | ||
| Registration and coffee (9:30-10:00) | ||
| Morning session (10:00-12:40) | ||
| 10:00-10:15 | Brad Sherborne (MSD) Welcome & Group business |
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| 10:15-10:30 | Nigel Scrutton Introduction to the MIB and overview of its activities |
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| 10:30-11:00 | Richard Bryce (University of Manchester) Physics-based scoring functions for protein-ligand interactions |
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| 11:00-11:30 | Steve St Gallay (AstraZeneca) WizePairZ A Novel Algorithm to Identify, Encode and Exploit Matched Molecular Pairs with Unspecified Cores and Application to Medicinal Chemistry |
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| 11:30-12:00 | Jameed Hussain (GSK) BioDig ADME: Using matched molecular pairs to find structural changes to improve your compounds ADME properties |
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| 12:00-12:40 | Flash presentations Sponsors and Posters |
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| Lunch (12:40-14:10) | ||
| Afternoon session (14:10-16:50) | ||
| 14:10-14:40 | Basil Hartzoulakis (Xention) Anatomy of a Ligand Evolution Software – How to Optimally Explore Drug Related Chemical Space |
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| 14:40-15:10 | Richard Wilson (University of York) Generative Models of Chemical Structure |
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| Coffee (15:10-15:50) | ||
| 15:50-16:20 | Alex Harding (University of Manchester) pKa prediction from ab initio bond lengths |
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| 16:20-16:50 | Rob Young (GSK) Hydrophobicity, Solubility and Aromaticity: New Standards for Drug Discovery |
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| Tea and depart (16:50) | ||
Below are the Presentation Slides from the 2011 Meeting
- Richard Bryce (School of Pharmacy and Pharmaceutical Sciences, University of Manchester)
Physics-based scoring functions for protein-ligand interactions [Slides] - Alex Harding (University of Manchester)
pKa prediction from ab initio bond lengths [Slides] - Basil Hartzoulakis (Xention)
Anatomy of a Ligand Evolution Software – How to Optimally Explore Drug Related Chemical Space - Jameed Hussain (GSK)
BioDig ADME: Using matched molecular pairs to find structural changes to improve your compounds ADME properties [Slides] - Steve St-Gallay (AstraZeneca)
WizePairZ A Novel Algorithm to Identify, Encode and Exploit Matched Molecular Pairs with Unspecified Cores and Application to Medicinal Chemistry [Slides] - Richard Wilson (University of York)
Generative Models of Chemical Structure [Slides] - Rob Young (GSK)
Hydrophobicity, Solubility and Aromaticity: New Standards for Drug Discovery [Slides]