Molecular Similarity

This web site is dedicated to the studies of 'Molecular Similarity' - approaches to capture and quantify the similarity between molecules. Please see the following paragraphs for a bit of information on the topic - when I have more time in the future this list will be expanded.

We wrote a review for Organic & Biomolecular Chemistry on the topic, which is cited 50+ times: "Molecular similarity: a key technique in molecular informatics", Andreas Bender and Robert C. Glen, Org. Biomol. Chem., 2004, 2, 3204 - 3218, DOI: 10.1039/B409813G

A freely accessible version of the paper can be found here (go to "Publications" section of the website).

My PhD thesis was also completed recently which contains a comprehensive introduction to the topic - it can be freely downloaded from this address.

Finally, during my PhD studies on "New Approaches to Molecular Similarity" I also wrote a short literature review about methods used to determine how similar molecules are to each other. This was part of my first-year report (which finishes with a Certificate of PostGraduate Study, hence the abbreviation "CPGS"). You are welcome to download my CPGS thesis here in PDF format.

CPGS thesis in PDF format (47 pages, 800 kB, about 130 references)