Rapid, Accurate & Reliable Binding Affinity Calculations for Drug Discovery
Time:
Tuesday, June 20, 2017 04:25 pm - 04:45 pm
Room:
Panorama 2 Messe Frankfurt
Breaks:
04:45 pm - 05:15 pm Coffee Break
Speaker:
Peter V. Coveney, University College London
Abstract:
The accurate prediction of the binding affinities of inhibitors to proteins is a major goal in pharmaceutical drug discovery and clinical personalised medicine. We have developed a highly automated computational tool, called the Binding Affinity Calculator (BAC), which ranks the binding affinities of small molecules to their target proteins rapidly, accurately and reproducibly. The approach uses molecular dynamics based free energy calculations. BAC employs a range of free energy techniques. Ensemble based approaches provides a route to reliable predictions of free energies which meet the requirements of accuracy, precision and reliability. Here we outline such methods for the in silico discovery of drugs and personalised drug selection. The methods depend centrally on high performance computing and are inherently scalable as we move toward the exascale.
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