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Development of the Total System ToMoCo for Molecular Design

○Masamoto Arakawa（The University of Tokyo），Soichiro Mizobuchi（Toyohashi University of Technology），Kimito Funatsu（The University of Tokyo）

In the field of drug or molecular design, computer is actively utilized for saving development cost and time. Although a large number of computer programs for analysis of chemoinformatics or bioinformatics are available, development of a more intuitive and more multifunctional computer system is desired. In our laboratory, various novel methods have been studied and relative computer programs have been developed. In this study, we integrated these analysis methods into one computer program to develop the molecular design total system ‘ToMoCo’. The ToMoCo provides several analysis functions for molecular design or quantitative structure activity relationships such as CoMFA (Comparative Molecular Field Analysis), alignment of molecular structures based on chemical properties by Hopfield Neural Network, automatic structure generation by LigConstructor and region selection by GARGS method in CoMFA and so on. The ToMoCo is developed in C++ language and run under windows 2000/XP or higher. User can perform analysis by above-mentioned method through GUI and can illustrate a result graphically to easily interpret.