We are developing a distributed computation strategy for docking known hit compounds into models of malarial proteins to build a ranked list of novel targets for further investigation.
The main focus is on discovering novel therapeutic drugs. Initially we will screen all hit compounds against all models of plasmodial proteins. This should provide a list of potential new target proteins that will need further investigation and validation in the laboratory. Once these targets have been validated, resources can be focused on finding effective inhibitors and developing new 'first-in-class' drugs. We will need help from many research groups around the world for this important validation step, so all our data will be made freely available online.
To answer our first question we will need to perform over 300 million docking calcuilations. This will clearly require staggering computational resources, thus the need to utilise the world’s ‘spare’ idle CPU resources. BOINC is a well established system for donating spare computation time (Sony even distribute BOINC as standard with new VAIO computers).