Content
Overview
The event started with the chance to attend a conference dinner and suitably provoking lecture on the evening of the 12th May 2010 from Prof. Andrew Hopkins, University of Dundee.
The main session was held on the 13th May with Prof. Graeme Milligan from the University of Glasgow on approaches for GPCR drug discovery and insights into his latest research, followed by Ben Tehan from Heptares talking about how stabilised GPCRs can be used for Structure-Based Drug Design and Fragment-based Screening.
Prof. Malcolm Walkinshaw was talking about Finding and Filling Allosteric pockets and the programs developed to support such at the University of Edinburgh.
For those of a small molecule mind Dr Scott Cockroft, also from Edinburgh, gave a talk on non-covalent interactions; whilst Rob Brown and Willem van Hoorn both now at Accelrys spoke about QSAR model applicability and Pareto-based library design, and John Mitchell (St Andrews) reviewed available methods for solubility predictions and revealing their relative performance.
Programme
| Evening lecture (May 12th) | ||
| Andrew Hopkins (University of Dundee) The future of drug design? What can computational chemistry contribute to drug innovation | ||
| Spring meeting (May 13th) | ||
| Registration and coffee (9:30-10:20) | ||
| Morning session (10:20-12:35) | ||
| 10:20-10:50 | Brad Sherborne (MSD) Welcome & Group business | |
| 10:50-11:30 | Graeme Milligan (University of Glasgow) tba | |
| 11:30-12:05 | Ben Tehan (Heptares Therapeutics) SBDD and Biophysical Screening for GPCRs | |
| 12:05-12:35 | Scott Cockroft (University of Edinburgh) The interplay of geometry and solvation on non-covalent interactions | |
| Lunch and Poster session (12:35-13:35) | ||
| Afternoon session (13:35-16:10) | ||
| 13:35-14:05 | Rob Brown (Accelrys) Quantifying Model Errors Using Similarity to Training Data | |
| 14:05-14:35 | Malcolm Walkinshaw (University of Edinburgh) Finding and Filling Allosteric Pockets | |
| Coffee (14:35-15:00) | ||
| 15:00-15:30 | John Mitchell (University of St. Andrews) Computational Prediction of Aqueous Solubility | |
| 15:30-16:00 | Willem van Hoorn (Accelrys) Fast multi-objective design of combinatorial libraries using Pareto ranking | |
| Coach leaves for Edinburgh Airport (16:10) | ||