By Corwin Hansch, Toshio Fujita
content material: prestige of QSAR on the finish of the 20 th century / Corwin Hansch and Toshio Fujita --
Quantitative structure-activity research and database-aided bioisosteric structural transformation strategy as methodologies of agrochemical layout / Toshio Fujita --
Hydrophobicity parameter of heteroaromatic compounds derived from a number of partitioning platforms / 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 via laptop / Albert J. Leo --
shipping 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 prevalence of delayed-type touch dermatitis in glossy insecticides / Philip S. Magee --
QSARs in environmental toxicology and chemistry : fresh 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 third-dimensional form reports 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 reviews of novel fungicides and herbicides having 1,2,4-thiadiazoline constructions / Akira Nakayama, Kenji Hagiwara, Sho Hashimoto, and Hideo Hosaka --
functions 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 : figuring out hydrophobic interactions / Corwin Hansch --
functions of scaled rank-sum information 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 --
third-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 process for reading 3-dimensional structure-activity relationships / Yvonne Connolly Martin.
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Extra info for Classical and Three-Dimensional QSAR in Agrochemistry
The core of each topic is to elucidate how the bioisosteric relationships are eventually "utilized" in designing new "skeletal" types of compounds. Examples are illustrated showing that the bioisosteric relationships are not necessarily limited within compounds exhibiting a particular biological activity but apply to a wider range of compounds of different pharmacologies. Structural-pattern variations in a set of bioisosteric structures observed in a certain series of agrochemicals are found in other series of agrochemicals as well as in pharmaceuticals.
The superbioisosteric relationships could sometimes be applicable without differentiation from the conventional bioisosteric relationships to explore "novel" compounds exhibiting bioactivity of any type. Even though we collected rules from existing successful topics retrospectively, the rules should be integrated and utilized prospectively for new trials. Operation of the Bioisosteric Transformation System. The operational function of the EMIL system can be simplified as depicted in Figure 12 (10,11), Primary "Lead" Structure [Ri-Xi] Input Data Processing Engine Output^ Higher-ordered "Lead" Structure [Ri-Yil à Substructural Modification Database (An-Xn)-^(An-Yn) Figure 12.
52) Baker, J. ; Bachman, G. ; 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.
Classical and Three-Dimensional QSAR in Agrochemistry by Corwin Hansch, Toshio Fujita