In today's research environment, we are lucky to have access to a wealth of protein structural data, and the number of available structures is growing rapidly. This, coupled with the huge amount of sequence data available, particularly that resulting from the human genome project, has led to a substantial increase in the number of targets which can be approached using modelling. Structure guided drug design (SGDD) is firmly established as an important approach to leveraging this wealth of data in support of pharmaceutical research. Within the SGDD arena, there are many tools and techniques that have demonstrated their utility in the drug design environment. One of these is docking. This is well established as a central technology for exploiting structural data, whether from experimental methods or from homology modelling, and is used on many scales, from high throughput virtual screening to modelling of bespoke chemical targets for synthesis.
Whilst docking is an extremely valuable tool, our current approaches have a number of limitations, particularly around accurate ranking of compounds; development of methods to improve this is an active area of research. Within SGDD as a whole, the ability to predict accurate binding affinities for diverse compound sets remains an aspiration and the difficulty in achieving this is increased where the target protein is flexible. Therefore advances in scoring methodologies are amongst the most important developments in the field at the present time and this remains a very challenging but extremely interesting area. Free energy calculations comprise one of the promising routes being explored in this regard.
This conference brings together experts in the field of docking and scoring, with a particular emphasis on solvation and free energy methods. Case studies are included so as to highlight the crucial role of these methods in drug discovery today.
Registration for this conference is now closed.