Oxford FAQ

General

What are the aims of the project?

We hope the find a number of molecules that have the potential to be new drugs for cancer therapy.

Who benefits from this project?

The Centre for Computational Drug Design at Oxford University is funded by the American charity NFCR (National Foundation for Cancer Research). They have control of the licensing of any discoveries made in this project.

How long will the project run?

We expect the project to run for 12 months, during which time we will process 250 million molecules for 16 protein targets.

What happens if more people participate?

We can either reduce the timescale for the project or process additional molecules. It is estimated that there are well over 1,000,000,000 drug-like molecules which could be made and tested.

About the results

What happens to the hits?

When participants next connect to the Internet, the results are uploaded to United Devices and then transferred to Oxford University where they are analysed further.

How many hits do you expect?

We anticipate around 100,000 molecules will need further processing in order to construct a short list for synthesis and testing.

How much will it cost to confirm the computer prediction of the hits?

The initial costs relate to making the molecule and experimentally testing it in the laboratory. Typical synthesis costs range between $50 and $250 depending on the complexity of the molecule and whether it has been previously made. Although we expect to biologically test a small number of molecules free of charge, typical initial costs are likely to be around $50 each.

When will any new drug become available?

We anticipate that this technology can reduce drug discovery time by about 2 years. However, drug development is a long process and it would still be 5-10 years before any molecule would complete clinical trials and be approved by the regulatory authorities.

About the Software

How long has it taken to develop the software?

Development of the THINK software started in 1998.

Who developed THINK?

THINK has been developed by Keith Davies (Keith.Davies@chemistry.oxford.ac.uk).

About the Molecules

Have all the molecules being processed previously been made?

No. The 2.5 million starting molecules include those molecules which are commercially available and are suitable – but this is only about 0.4 million. A further 2.1 million suitable molecules originate from approximately 20 well-defined Combinatorial Chemistry libraries.

How do decide what is a suitable molecule?

We have attempted to eliminate molecules that do not have “drug-like” physical properties including those that are unlikely to be soluble, are reactive or easily metabolised etc. About 6 million molecules have been pre-processed in order to generate the 2.5 million starting molecules.

How many molecules are processed in each work unit?

100 molecules are downloaded and the software attempts to generate 100 suitable derivatives are made by small changes to these molecules giving a maximum of 10,100 per work unit. Thus 2.5 million starting molecules mean that we process 250 million molecules.

Are all the molecules unique?

When processing commercial catalogues of molecules we have eliminated duplicates but it is still possible that some of the derivatives from different molecules will be the same. The scientific publications of this project will include a statistical prediction of the overlap.

Computer and Network Issues

The graphics are boring. Cant they be more dynamic?

Originally, we had conceived of displaying all the conformers, but the speed of analysing all the shapes is so fast that this results in very rapidly changing images. We have discussed internally some other animation options and we hope to explore these further during the course of the project.

Our network includes a fire-wall. Does this prevent us from participating?

No, but it probably means you need to use a proxy login. Your network manager should be able to give the name of the proxy server, username and password.

Can I run this on my Mac?

This is not available at present, but we hope it will be during the life of the project.