Univ. of Oxford, Univ. of Essex, UK/ Univ. of Alcala, Spain
Univ. of Porto, Portugal/Univ. of Modena and Riggo Emilia, Italy

W. Graham Richards, D.Sc.
Frederico Gago, Ph.D.
Christopher A. Reynolds, Ph.D.
M. Christina Menziani, Ph.D.
Maria J. Ramos, Ph.D.

The Problem:

Although sceintists utilize various resources to identify compounds with therapeutic potential, the discovery process is often very lengthy.

Generally speaking, it takes 12-15 years for a newly identified molecule to go from being discovered, to be tested of its effectiveness and safety on animals and human, to become FDA approved and marketed for public usage. Of this period, an average of 6.5 years is spend on screening and discovery of possible anticancer molecules. With about 555,500 Americans expected to die of cancer and 1,284,900 new cases expected to be diagnosed this year, the traditional method of designing and screening candidate molecules has to be revolutionized in order to cope with the large demand for producing at faster speed the effective anticancer medications.

Computer users across the world are lending the power of their processors to researchers at NFCR's Oxford center to help find a cure for cancer. Click here to learn more about the project.

The Solution:

In order to address the problem facing the developing of new anticancer medicine, NFCR has established a new research center, the NFCR Center for Computational Drug Design, in collaboration with the University of Oxford, United Device, and Intel to turn personal computers around the world into a virtual supercomputer that will be used in accelerating discoveries of new drugs to combat cancer.

Led by Dr. Graham Richards who is one of the world's leading figures in computational approaches to drug discovery, this virtual center will utilize special software to connect millions of personal computers all over the world via the internet, and use PCs' idle time to process information and send these information back to the central server. In doing so, we generate a virtual supercomputer with the power to screen billions of three-dimensional, computer generated molecules in a short period of time. As a result, we can dramatically reduce the time required to complete this first phase of drug development.

The Research:

So far, by combining the power of over 1.5 million personal computers world wide, the virtual supercomputer have completed the screening of a database consisting of 3.5 billion molecules against 12 protein targets in less than one year. Many of the "hit" molecules (those whose shape could dock and triggers interaction with the targeted protein) have great potential to become anticancer drugs, and are now being recorded, ranked according to their strength to trigger interaction with targeted protein, and filed for the next stage of the project.

NFCR's Center for Computational Drug Discovery is currently at its second phase, which is to upgrade our software from the original "THINK", to the more sophisticated "LigandFit". By improving the efficiency of the software, we will be able to perform more complete evaluations of potential anticancer molecules.

It is clear that this is a technique of the future. The sequencing of the human genome is complete, and of the tens of thousands of genes and gene products, we know somewhere in there contains a cure for cancer. Only by using our virtual supercomputer technology, gathering computing power from the public, are we likely to be able to explore and investigate the huge and diversified set of molecules rapidly and persistently.

Congratulations Dr. Graham Richards!

Director of the NFCR Center for Computational Drug Discovery at the University of Oxford and Professor in the Oxford Chemistry Department, has won the prestigious and valuable Italgas Prize for Science and Technology for the Environment. You can help with Dr. Richards' research - click here.

Visit the following web sites

Learn more about this exciting NFCR Center and Professor Richards.