Drug Design in India, Malaria Focus - we are taking the eCheminfo drug design workshop activities we have developed in Oxford in recent years to India in January.
The work will be hands-on using a variety of methods and software to design drug candidates with a focus on anti-malarial design. This will launch an expanded effort across partners in 2015 for the Scientists Against Malaria initiative.
We are looking forward to teaming up with researchers in India and elsewhere with this collaboration development!
We are using this event page to upload some information - past and present - on the eCheminfo drug design workshop activities in Oxford, including our expansion of the workshop activity to negelected diseases.
As in previous workshops the emphasis is on problem solving, practical hands-on use of methods and software applied to drug discovery problems, and working together throughout the week. The workshop will also offer a neglected disease case study focus.
I heard the sad news of your sudden death today Patrik. We will miss your science, your fun and your company. We will remember the good times. Below we are setting out on what became a tradition at eCheminfo summer workshops in Oxford: the start of the week evening punting trip, this one in 2009.
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.