My main areas of interest are QSAR methodology development,chemical data mining and cheminformatics approaches to biological problems. In addition to investigating and developing methodologies, I am also active in a number of cheminformatics related software development efforts including web services, databases (here and here) and toolkits.
Previously I have been involved in the the development of predictive QSAR models for biological endpoints as well as development of model validation & interpretation methods. Both these areas make extensive use of various statistical methods ranging from linear regression to neural networks and random forests. For a formal description of my academic career, check out my CV (PDF,PS).
- CATS2D descriptors in Python (more)
- Molecular fragment generation (more)
- Added a nightly build service for the CDK (more)