Subject: Combinatorial library design

From: "Boyd" <[email-masked]>
Date: 6 Dec 2000 17:03:56 -0500

Hello All,

I would like to bring attention to the latest issue of the 
Journal of Molecular Graphics and Modelling (Vol. 18, No. 4/5).

It is a special issue on "Advances in Combinatorial Library 
Design" organized by Dr. Dimitris Agrafiotis (3-Dimensional 
Pharmaceuticals) and Dr. Eric Martin (Chiron).  The articles are:

Robert P. Sheridan, Sonia G. SanFeliciano, and Simon K. Kearsley, 
Designing targeted libraries with genetic algorithms.

Paul Beroza, Erin K. Bradley, John E. Eksterowicz, Robert 
Feinstein, Jonathan Greene, Peter D. J. Grootenhuis, Randall M. 
Henne, John Mount, William A. Shirley, Andrew Smellie, Robert 
V. Stanton, and David C. Spellmeyer, Applications of random 
sampling to virtual screening of combinatorial libraries.

Sarah J. Edgar, John D. Holliday and Peter Willett, Effectiveness of 
retrieval in similarity searches of chemical databases: A review 
of performance measures.

Andrew R. Leach, Richard A. Bryce, and Alan J. Robinson, The 
synergy between combinatorial chemistry and de novo design.

Dmitrii N. Rassokhin and Dimitris K. Agrafiotis, The Kolmogorov-
Smirnov statistic and its applications in library design.

Eric J. Martin and Thomas J. Hoeffel, Oriented substituent 
pharmacophores PRopErtY Space (OSPPREYS): A substituent-
based calculation that describes the library products better than 
the corresponding product-based calculation.

Robert D. Clark, David E. Patterson, Farhad Soltanshahi, James F. 
Blake, and James B. Matthew, Visualizing substructural 
fingerprints.

Marvin Waldman, Hong Li, and Moises Hassan, Novel algorithms 
for the optimization of molecular diversity of combinatorial 
libraries.

Robert D. Brown, Moises Hassan, and Marvin Waldman, 
Combinatorial library design for diversity, cost efficiency and 
drug-like character.

Jonathan S. Mason and Brett R. Beno, Library design using BCUT 
chemistry-space descriptors and multiple 4-point 
pharmacophore fingerprints - simultaneous optimization and 
structure-based diversity.

John M. Barnard, Geoff M. Downs, Annette von Scholley-Pfab, and 
Robert D. Brown.  Use of Markush structure analysis techniques 
for SMILES and fingerprint generation and clustering large 
combinatorial libraries.

Paul Labute, A widely applicable set of descriptors.

Shenghua Shi, Zhengwei Peng, Jaroslaw Kostrowicki, Genevieve 
Paderes, Atsuo Kuki, Efficient combinatorial filtering for desired 
molecular properties of reaction products.

Michael S. Siani, A. Geoffrey Skillman, Christopher W. Carreras, 
Gary Ashley, Irwin D. Kuntz, and Daniel V. Santi, Development 
and screening of a polyketide virtual library for drug leads 
against a motilide pharmacophore.

Tudor I. Oprea, Johan Gottfries, Vladamir Shcherbukhin, Peder 
Svensson, and Thomas C. KŸhler, Chemical information 
management in drug discovery: optimizing the computational 
and combinatorial chemistry interfaces.

Online versions of the articles are at www.chemweb.com.

Thanks, Don

Donald B. Boyd, Ph.D.
Editor, Journal of Molecular Graphics and Modelling
Member, American Chemical Society's Computers in Chemistry Division
E-mail [email-masked]
Web http://chem.iupui.edu/~boyd/jmgm.html

(Please excuse cross-posting.)