literature on how jarp was used to compare libraries

User 9627e6d784

19-03-2009 10:05:55


i wonder if there is literature available on how jarp was used to cluster big sets of compounds.

especially the comparison of compound libraries and the interpretation of the jarp results would be of great help for me, e.g. what do the average / maximum and minum dissimilarities between two tell me.

an answer would be of great help for me.thanks in advance.


ChemAxon efa1591b5a

20-03-2009 09:35:45


I'm not aware of any such paper in the cheminformatics literature.

The two most often cited papers are:

Brown, R. D.; Martin. Y. C. Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection J. Chem. Inf. Comput. Sci. 1996, 36, 572-584

J. M. Barnard, G. M. Downs, Clustering of chemical structures on the basis of two-dimensional similarity measures, J. Chem. Inf. Comput. Sci., 1992, 32 (6), pp 644–649

I hope it helps.

If you find anything relevant please let me know, we are also interested in such works.