Read e-book online Classical and Three-Dimensional QSAR in Agrochemistry PDF

By Corwin Hansch, Toshio Fujita

content material: prestige of QSAR on the finish of the 20th century / Corwin Hansch and Toshio Fujita --
Quantitative structure-activity research and database-aided bioisosteric structural transformation process as methodologies of agrochemical layout / Toshio Fujita --
Hydrophobicity parameter of heteroaromatic compounds derived from numerous partitioning structures / Chisako Yamagami and Toshio Fujita --
Theoretical estimation of octanol-water partition coefficient for organophosphorus insecticides / Toshiyuki Katagi, Masakazu Miyakado, Chiyozo Takayama, and Shizuya Tanaka --
The calculation of pesticide hydrophobicity by way of machine / Albert J. Leo --
delivery parameter dependence on intermolecular forces / Marvin Charton --
QSARs from mathematical types : systemic habit of insecticides / D.A. Kleier --
Hydrophobicity and systemic actions of fungicidal triazoles and bleaching herbicidal compounds / Shizuya Tanaka, Masahiro Takahashi, Yuji Funaki, Kazuo Izumi, Hirotaka Takano, and Masakazu Miyakado --
The occurrence of delayed-type touch dermatitis in glossy insecticides / Philip S. Magee --
QSARs in environmental toxicology and chemistry : contemporary advancements / Joop L.M. Hermens and Henk J.M. Verhaar --
Noncongeneric structure-toxicity correlation utilizing fuzzy adaptive least-squares / I. Moriguchi, Q. Liu, H. Hirano, and S. Hirono --
Computer-aided molecular modeling and structure-activity analyses of recent antifungal tertiary amines / Chiyozo Takayama, Naoto Meki, Yasuyuki Kurita, and Hirotaka Takano --
QSARs and 3-dimensional form experiences of fungicidal azolylmethylcyclopentanols : molecular layout of novel fungicides metconazole and ipconazole / Hiroshi Chuman, Atsushi Ito, Toshihide Saishoji, and Satoru Kumazawa --
Structure-activity relationships of quinone and acridone photosystem II inhibitors / Wilfried Draber, Achim Trebst, and Walter Oettmeier --
The QSAR of insecticidal uncouplers / David M. Gange, Stephen Donovan, Ronald J. Lopata, and Kevin Henegar --
Quantitative structure-activity and molecular modeling reports of novel fungicides and herbicides having 1,2,4-thiadiazoline buildings / Akira Nakayama, Kenji Hagiwara, Sho Hashimoto, and Hideo Hosaka --
purposes of a brand new hydrophobicity parameter of amino acid facet chains to quantitative structure-activity analyses of oligopeptides / Miki Akamatsu, Tamio Ueno, and Toshio Fujita --
profitable software of the QSAR paradigm in discovery courses / Ernest L. Plummer --
Comparative QSAR : knowing hydrophobic interactions / Corwin Hansch --
functions of scaled rank-sum statistics in herbicide QSAR / Robert D. Clark, John J. Parlow, Lawrence H. Brannigan, Dora M. Schnur, and David L. Duewer --
Novel structure-activity insights from neural community versions / Tariq A. Andrea --
3-dimensional quantitative structure-activity research of steroidal and dibenzoylhydrazine-type ecdysone agonists / Yoshiaki Nakagawa, Bun-ichi Shimizu, Nobuhiro Oikawa, Miki Akamatsu, Keiichiro Nishimura, Norio Kurihara, Tamio Ueno, and Toshio Fujita --
comparability of classical QSAR and comparative molecular box research : towards lateral validations / Ki Hwan Kim --
Distance comparisons : a brand new method for reading three-d structure-activity relationships / Yvonne Connolly Martin.

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In topic 3, the herbicidal "amide" series of compounds 19, 20, and 21 are bioisosteric, as are fungicidal dicarboximide series of compounds 23, 24, and 25. The situations can simply be schematized as shown in Figure 6. (AJ)-OR © - R ·* » (AJ)-NRR' (20) (19) (21) R R " ©-ç-Θ R ' © - 0 - © (23) (25) (24) Figure 6. Bioisosterism among Alkyl, (Alk)oxy and Alkylamino Moieties. As far as these two series are considered separately, the structural variations seem to follow isometric classical bioisosteric principles.

Roman, D. ; Tharp, A. L. J. Med. Chem. 1967, 10, 93. 53) Raynaud, J. ; Sakiz, E. ; Raven Press: New York, NY, 1977; pp 281 - 293. ; Crook, J. ; Chesterson, G. J. J. Med. Chem. 1988, 31, 954. ; Vamecq, J. Chem. Pharm. Bull. 1994, 42, 1817. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1995. ch002 34 CLASSICAL AND THREE-DIMENSIONAL QSAR IN AGROCHEMISTRY 56) Yoshioka, H. ; CRC Press: Boca Raton, FL, 1992; pp 185 - 217. ; Hirai, H. CHEMTECH 1985, 15, 482. ; Booij, H. L. Biochim.

There are a number of the lead structure evolution examples other than those described above. They can be explored and collected so as to be utilized in the form of an integrated compilation such as the database. As described in some of the above examples, a certain bioisosteric relationship found for a set of compounds could sometimes apply to other sets of compounds regardless of the types of biological activity. Thus, the database had much better cover examples, not only from particular agrochemicals, but also others as well as pharmaceuticals.

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