Subject: RE: molecular diversity

From: "Dr. Guillermo A. Morales" <[email-masked]>
Date: Mon, 29 May 2000 23:54:10 -0400

These are other articles you might find useful:

1) "Measuring Molecular Diversity: Evaluation of Alternative Subsets
Selected from Reagent Building Block Libraries for Combinatorial Chemistry."
Blankley, C. J., Pharm. Pharmacol. Commun. 1998, 4, pages 139-146

2) "The Diversity Challenge in Combinatorial Chemistry." Kauvar, L. M. and
Laborde, E., Drug Discovery and Development 1998, 1, pages 66-70

3) "Validated Descriptors for Diversity Measurements and Optimization."
Martin, Y. C., Bures, M. G. and Brown, R. D., Pharm. Pharmacol. Commun.
1998, 4, pages 147-152

4) "Assesing Similarity and Diversity of Combinatorial Libraries by Spatial
Autocorrelation Functions and Neural Networks." Sadowski, J., Wagener, M.
and Gasteiger, J., Angew. Chem. Int. Ed. Engl. 1995, 34, pages 2674-2677

5) "Novel Software Tools for Addressing Chemical Diversity" R. S. Pearlman,
Laboratory for Molecular Graphics and Theoretical Modeling, College of
Pharmacy, University of Texas (From June/July, 1996). You can read this
article on line at http://www.netsci.org/Science/Combichem/feature08.html

6) "Computational methods in molecular diversity and combinatorial
chemistry." Bures, M.G., and Martin, Y.C., Curr. Opin. Chem. Biol. 1998, 2,
pages 376-380

7) "Targeted molecular diversity in drug discovery: Integration of
structure-based design and combinatorial chemistry."  Li, J., Murray, C.W.,
Waszkowycz, B., and Young, S.C., Drug Discovery Today 1998, 3, pages 105-112

I hope this helps.

Guillermo Morales
-----
Guillermo A. Morales
Morales Consulting
E-mail: [email-masked]
Website: http://www.combichemlab.com
Member of the Combi-Web Consortium: http://www.combi-web.com

-----Original Message-----
From: Computational Chemistry List [mailto:[email-masked]]On
Behalf Of Elena Fioravanzo
Sent: Friday, May 26, 2000 9:00 AM
To: ccl
Subject: CCL:molecular diversity

Dear collegues,
please excuse me if I send this message again, but I was asked to re-send it
in text format (I did not notice the former one was in HTML format) to allow
everybody to read it.
Thanks again.
Elena

Hi,
there are many methods and indices to estimate molecular similarity, but it
is quite difficult to estimate-calculate molecular diversity.
Could someone give me, please, references (articles, web-site, softwares)
about this point?
Thanks in advance, I will sumarize if someone is interested.

Elena

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