A major change in the Journal of Molecular Graphics & Modelling (JMGM) will be of interest to computational chemists.

For years JMGM has been associated with the Molecular Graphics and Modelling Society and has had a somewhat narrow focus. Now, however, the journal is officially co-associated with the Computers in Chemistry (COMP) division of the American Chemical Society. The 2200 members of COMP have a wide range of interests in computational chemistry. COMP members are eligible for a special subscription rate.

A new editorial direction has been set, and a new international editorial board has been appointed. JMGM offers advantages of free color figures, quick publication time, and both hard copy and online versions.

The scope of the new JMGM encompasses:

• molecular interactions
• protein and polymer engineering
• pharmaceutical design
• materials design
• applied theoretical chemistry
• structure-property relationships
• computer library design

The latest issue of the Journal of Molecular Graphics & 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. Kehler
  Chemical information management in drug discovery: optimizing the computational and combinatorial chemistry interfaces.