Subject: Summary: Molecular Diversity

From: "Elena Fioravanzo" <[email-masked]>
Date: Tue, 30 May 2000 14:46:19 +0200

Dear CCL members,

Please find my original question and replies.
Thanks a lot to collegues who contributed.

=================
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?
=================

1 >>>>>>>>>>>>>>>>>
While by no means complete, here is a list that could get you started.

1.      Van Drie, J. H., Lajiness, M. S. 1998. Approaches to virtual library
design. DDT 3:274-83
2.      Pearlman, R. S., Smith, K. M. 1998. Software for chemical diversity
in the context of accelerated drug discovery. Drugs of the Future 23:885-95
3.      Hassan, M., Bielawski, J. P., Hempel, J. C., Waldman, M. 1996.
Optimization and visualization of molecular diversity of combinatorial
libraries. Molecular Diversity 2:64-74
4.      Jamois, E. A., Hassan, M., Waldman, M. 1999. Evaluation of
Reagent-Based and Product-Based Strategies in the Design of Combinatorial
Library Subsets. J. Chem. Inf. Comput. Sci. 40:63-70
--
Jeffrey L. Nauss, PhD           Phone: (858) 799-5555
Customer Training Programs      Fax: (858) 458-0136
Molecular Simulations Inc.      E-mail: [email-masked]
9685 Scranton Road              http://www.msi.com/about/events/training
San Diego, CA 92121-3752

2 >>>>>>>>>>>>>>>>>
Go to http://cisrg.shef.ac.uk and look under Recent Work for the program
SELECT and accompanying references.
Nick ([email-masked])

3 >>>>>>>>>>>>>>>>>
Molecular Diversity:
http://www.phar.cam.ac.uk/DDG/
Try our site and my supervisor's new book "Molecular Diversity in Drug
Design (1999)" Contact him  [email-masked] if and he might be
able to help. Quantitaive approaches depend on small molecule or binding
site diversity. Texts on QSAR might help.

James Smith
_________________________________________________________________________

 James Smith       Drug Design Group             01223 338 600 (College)
 St John's College Department of Pharmacology    01223 331 985 (Office)
 Cambridge         University of Cambridge       01223 331 740 (Fax)
 CB2 1TP           CB2 1QJ                       07625 395 084 (Pager)
 United Kingdom    United Kingdom              [email-masked]
  http://www.cus.cam.ac.uk/~js252
_________________________________________________________________________

4 >>>>>>>>>>>>>>>>>
I suggest you to contact Dr. Antonio Jerez, at UNED Madrid:
 [email-masked]

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