Welcome to the online diversity assessment of chemical libraries!

This web interface enables you to estimate the diversity (what's this?) of your library, based on two-dimensional descriptors (what's this?). Please use this reference from the the original article in Current Opinion in Chemical Biology if you are interested in details or cite our work. Please contact David Spring (drspring1) for questions relating to the method used and Andreas Bender (andreas.bender2) for technical questions.
Domains are: 1@ch.cam.ac.uk, 2@cantab.net

How to use

  1. You need a single file containing all your library structures in mol2 format (what's this). Virtually all other file formats can be translated to mol2 format by a freely available tool called OpenBabel (link out to OpenBabel). There is also a web interface to OpenBabel at the World Wide Molecular Matrix: OpenBabel Web Interface. Note that Sybyl mol2 format might cause problems, OpenBabel files work fine.
  2. All you have to do then is clicking on "Browse" in the form below and selecting your library.
  3. Then click on "Upload file and give diversity measure" - et voila, this will give you a diversity measure for your library on the next page.
Attention:Please note that there is no universal diversity measure so you are likely to disagree on some of the diversity estimates you will obtain by using this program. Computers are stupid and need explicit algorithms to calculate numbers - if you are able to make an algorithm or rules explicit which agree better with your feeling of diversity don't hesiate to contact us. - Andreas


A Upload file in hydrogen-depleted mol2 format containing library


B - Submit data