To provide a simple technique used in primary screening in the evaluation of the toxity of a chemical substance.
As a result of earnest study, it is cleared that the interaction of the chemical substance and an acceptor is calculated from the IR spectra of the chemical substance and the acceptor. That is, this invention provides the method for evaluating the interaction of the chemical substance and the acceptor which includes the selection of the acceptor to the target chemical substance, the determination of an infrared absorption (IR) spectrum in the vicinity of the activity center of the acceptor and the IR spectrum of the chemical substance, the characterization of the infrared absorption (IR) spectrum structure in the vicinity of the activity center of the acceptor and the (IR) spectrum structure of the chemical substance based on the principal peak structures of the acceptor and the chemical substance, and judgement whether there is a degree of similarity between the characterized spectrum structures. When there is the degree of similarity between the characterized spectrum structures, it is evaluated that the vicinity of the activity center of the acceptor and the chemical substance are easy to interact.
Satoshi Kono
Makoto Nakamura
Kurata Masatoshi
Takashi Mine
Yoshihiro Fukuhara
Sadao Muramatsu
Ryo Hashimoto