Software used:
Taverna : Workflow environment of myGrid.

The University of Manchester and Chimatica Limited have formed a collaboration to undertake a joint research and development project called the 'Virtual Drug Candidate Production Environment'. With the support of academics and RAs at the University of Manchester (UoM) the project will create a working model for Chimatica's drug discovery environment using the Taverna software.

The Chimatica virtual drug candidate production environment will provide a springboard to overcome the current limitations in drug discovery and screening by providing researchers from different scientific disciplines with the ability to compose flexible experiments from almost any combination of programmes, databases and knowledge sources across the globe. Experiments that were previously unattainable or inconceivable can be articulated and executed within a matter of days or weeks as opposed to months and years. Chimatica aims to increase the quantity of simulation, modelling and testing between biological target, candidate, knowledge and results by orders of magnitude in a given timeframe. By doing this, the scientists will solve the problem of finding therapies with optimal binding characteristics and allow them to design and predict drug performance and specificity for humans in ways not currently possible.

The project will increase the efficiency and improve the outcomes of the discovery and development process. The on-going project uses the myGrid/Taverna technology to develop ultra high-throughput discovery workflows using an array of algorithms, databases and models.

The first phase of the project has just been completed; this included the development of a small set of workflows to act as initial validation of the hardware and software infrastructure. The initial pipelines and core workflows were defined and demonstrated successfully on small scale data sets. In addition new functionality on the myGrid/Taverna software has been developed which allows the use of large datasets through new robust middleware. The development team has demonstrated that myGrid/Taverna can be used to perform drug discovery experiments by using a variety of combined software components and datasets from different vendors and external Grid resources like the North West Grid .

The next step is to increase the complexity of workflows. The requirements for execution of complex workflow experiments have been gathered by the Computer Assisted Drug Design (CADD) team and a plan is being put in place to execute. By the beginning of 2007 the project is moving into the production phase, with Chimatica scientists beginning to use it as a daily tool for drug design simulations.