Drug Design on the Open Web

A few months ago I started working with Mesa Analytics and Computing as a consultant on an SBIR project aiming to provide new tools for drug design. Although the business model component is confidential, a large part of the project involves the use and creation of freely available online tools for educational or other purposes.

This is a great example of a for-profit company aiming to provide significant value in the form of free services for the chemistry and biology communities. ChemSpider is another example.

What we would like to do is provide an intuitive interface for someone to perform some QSAR and docking work.

Mitch Chapman has provided a detailed description of a test dataset we'll use for the QSAR example. The advantage of using this source is that Rajarshi Guha has already created a publicly available service that we can use for performance comparison.

We are updating a "working scenario" to think about how this could all work and identify which pieces are missing. Hopefully we can put together a prototype for Phase I and find the right partners to get something robust constructed during Phase II.

This is all taking place on the UsefulChem wiki and we welcome contributions and suggestions from everyone.