Our approach to drug design

I have posted the detailed program for the eCheminfo Oxford 2010 Drug Design Workshop (26 - 30 July 2010) at http://barryhardy.blogs.com/cheminfostream/2010/05/echeminfo-2010-drug-design-workshop-in-oxford-detailed-program.html.

and you can download the program as a pdf from here:

Download ECheminfoDrugDesignBrochure-OX710-web1

During the workshop we will apply a variety of design and modelling methods to drug discovery problems guided by workshop leaders with expertise in the approaches used. A case study approach will additionally be followed so that groups can work together throughout the week on their case study problems. The case studies will also be developed virtually before the workshop week with support extended afterwards for further work including experimental testing of interesting results and hypotheses developed. Case studies will include neglected disease targets and challenging kinase design problems.

A combination of design techniques including pharmacophores, ligand-based screeening and docking will be applied to problems. Additionally the use of consensus methods and prediction rules to optimally combine predictions from multiple methods will be studied. Prediction results across structures and methods will be displayed across a collaborative dashboard for interactive library design. ADME and toxicology predictions will be carried out for library structures and incorporated in decision rules. The use of quantum mechanical methods to more accurately model ligand and protein interactions and refine scoring will be studied. Fragment-based approaches will be applied to the design of molecules with promising chemistries. Physiologically-based simulations will be used to study the pharmacokinetic properties of structures and their application to lead optimisiation.

Through the time spent working and discussing together combined with the availability of a variety of leading software and expert support from workshop leaders, workshop participants should take home ideas and learning to help accelerate their own projects. The location and atmosphere in Oxford is also an ideal background for networking, getting to know your peers and joining the ongoing eCheminfo community of practice activities. As is often common with eCheminfo gatherings the workshop usually attracts a variety of backgrounds including industry, academia and government research instititutes and from many different countries. Non-cheminformatics specialists from different areas of chemistry and biology often participate and bring an interdisciplinary interaction to the groups.

I hope you can join us!
Barry

PS: I have posted some photos from last year at http://barryhardy.blogs.com/cheminfostream/2010/05/some-photos-from-the-echeminfo-drug-discovery-oxford-2009-workshop.html

Comments

[g]

You want a case study and a target structure?? Why not look for some anti-enterovirals, anti-Xmrv drugs, anti-interleukins etc etc?? A lot of heat on them nowadays