Klopman, Gilles

These methods appear rather simple, yet they were the starting point of a long evolution. Gilles Klopman, whose research interests at Case-Western Reserve University later turned to modeling bioactive molecules, was the first to use Sandorfy s methods. Kenichi Fukui made extensive use of them in his well-known work on the structures and reactions of saturated hydrocarbons and their derivatives. Fukui added his frontier orbital considerations. Around 1959 the milieu of developments in quantum chemistry contributed to inspire William N. Lipscomb to conceive the extended Hiickel method, which was subsequently implemented by Lawrence L. Lohr and Roald Hoffmann.83 Soon thereafter, John Pople and his coworkers introduced self-consistent field methods based on the zero-differential overlap approximation.815... 

Gilles Klopman Department of Chemistry Case Western Reserve University Cleveland, OH 44106, U.S.A. 

Gilles Klopman recognized that a weakness with models based on predefined structural fragments is potential bias in the fragment set. Chemists, for example,... 

META [22,23] was developed by Gilles Klopman and coworkers. The mammalian model covers a wide range of reactions promoted by 26 types of enzymes. Metabolic products can be assessed automatically for potential carcinogenicity and the results reported to the user. Separate knowledge bases cover aerobic biodegradation, anaerobic biodegradation, and photodegradation. 

We were not the first to observe reduction potential dependent biological activity of nitrobenzenes. In 1984 Gilles Klopman reported on the mutagenicity of nitroarenes. (3 ) He observed a direct correlation between mutagenicity in Salmonella cvphimurium strains and the reduction potential of the nitro group. For the nitroarenes studied, there was an excellent correlation, specifically, the more easily reduced nitroarenes were the more mutagenic. 

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