Chemoinformatics Research

From October 2010, I will be employed as a software developer at OpenEye Scientific Software, in Santa Fe, New Mexico. The primary objective of my work will be to develop and maintain the Lexichem toolkit.

I completed my postdoctoral fellowship in Peter Murray-Rust's group at the end of June 2010. The research project lasted for two years. The objective of the project was to develop a semantic based web service using the Google Web Toolkit, Restlet, and Apache Derby database, which made use of several ontologies I constructed in the domain of polymer science. The work made use of technologies such as Atom, Eclipse, SPARQL, RDF/OWL and RDBMS.

Prior to my postdoc, I submitted my PhD in chemoinformatics (in June 2008) at the Unilever Centre for Molecular Informatics, Cambridge University. The title of my project was "Chemical Informatics of Banned Substances." Most of my research in my PhD revolved around the use of molecular similarity, descriptor computation and machine learning methods.

I have experience in virtual screening, pharmacophore generation, clustering, data mining, toxicology prediction (currently working on classification of mutagenic toxicity) and programme extensively. My favourite programming languages are: Python, Java and R. I also programme in C++ and Perl from time to time. I am now learning more web-based scripting languages such as: Javascript, php and JSP.

I am also very interested in web service development, mashups, The Open Biomedical Ontologies, the semantic web and general web programming.