Technical Paper

Development of the Total System ToMoCo for Molecular Design

Masamoto ARAKAWA* and Kimito FUNATSU**

Department of Chemical System Engineering, The University of Tokyo
Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan

(Received: September 5, 2005; Accepted for publication: January 27, 2006; Published on Web: June 5, 2006)

In the field of molecular design or drug design, efficient methodologies with computer systems have been desired and various computer programs have been investigated. In our laboratory, we are researching chemoinformatics and chemometrics, and have been developing computer programs for these analyses. The ToMoCo (Total System for Molecular Designs by the Computer Chemistry Laboratory) is a total system for molecular design developed in our laboratory by integrating these in-house programs. The ToMoCo has functions that are related to quantitative structure-activity relationships such as CoMFA (comparative molecular field analysis), molecular structure alignment method using Hopfield neural network, region selection method by GARGS (genetic algorithm-based region selection), and automatic structure generation method by LigConstructor. In this paper, we describe these functions and the result of QSAR analysis of Cyclooxygenase-2 (COX-2) inhibitors using the ToMoCo.

Keywords: Molecular design, CoMFA, Structure alignment, Region selection, Structure generation, COX-2 inhibitors

Abstract in Japanese

Text in Japanese

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