12/2006 My PhD on "Studies on Molecular Similarity" is finished, the corrections have been approved and the bound thesis will be submitted to the university library in the coming days!!
If you are interested you can also find a copy of the final thesis in PDF format here:
4/2006 I just rediscovered that this page exists on my web site. Well, formally my PhD is over now so I just have to make a few corrections to my thesis ... for more information on the outcome of my work please have a look at the publications resulting from it or e-mail me if you are interested in the whole wisdom.
11/2004 Two things to add:
11/2004 We just published a review on "Molecular Similarity" for a special issue of Organic and Biomolecular Chemistry - http://dx.doi.org/10.1039/b409813g.
12/2003 My CPGS (1st year) thesis is now finished! It includes a short review on molecular similarity methods and describes our similarity searching method based on Atom Environments, information-gain based feature selection and a Naive Bayesian Classifier.
Download Thesis in PDF format (47 pages, 850 kB)
11/2003 Our paper "Molecular Similarity Searching using Atom Environments, Information-Based Feature Selection and a Na´ve Bayesian Classifier" has been accepted for publication by the Journal of Chemical Information and Computational Sciences - http://dx.doi.org/10.1021/ci034207y.
From January 2003 until presumably December 2005 I will be a PhD student at the Unilever Centre for Molecular Informatics at Cambridge University. My research topic is "New Approaches to Molecular Similarity", and as soon as we get results from my work you will find them on this web site.The description of my research project at the Unilever Centre web site can be found at