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JP33

Integration of the group contribution method to Chemish

○Yoshiro Yamada （Toyohashi University of Technology）， Masamoto Arakawa（The University of Tokyo），Kimito Funatsu（The University of Tokyo）

We have been developing the chemometrics software package "Chemish". The fundamental calculation methods of chemometrics such as MLR, PLS, QPLS, and PCA have been incorporated in this package. Since Chemish is the chemometrics total system with well-organized GUI, researchers in the field of chemometrics can use it easily and the results obtained by Chemish can be easily interpreted with aid of the graphical GUI. In this study, in order to advance a convenience of Chemish, we have developed the following functions; the function for handling chemical structures, the data modeling function based on the atomic group-contribution method, the function for supporting creation of fragment library, and the function of reverse-analysis to propose new candidate structures. As an example of the above-mentioned functions, the data modeling analysis based on the atomic group-contribution method related to Log P values was performed. As a result of the PLS modeling, the significant model with six latent components was obtained (Q^2=0.80). Then reverse-analysis was carried out to propose new candidate structures that have the desired Log P values, a total of 59 candidate structures were proposed.