Classical and Three-Dimensional Qsar in Agrochemistry

by Hansch, Corwin; Fujita, Toshio

• ISBN13: 9780841233218
• ISBN10: 0841233217
• Format: Hardcover
• Copyright: 1995-05-05
• Publisher: American Chemical Society

Summary

Discusses the applications of classical QSAR and molecular modeling analysis to the discovery of new agrochemicals. Examines hydrophobicity parameters derived from various partitioning systems. Includes chapters focusing on the use of three-dimensional QSAR analyses such as CoMFA and DISCO.Presents information on the use of QSAR to study transport and toxicology of agrochemicals.

Table of Contents

Status of QSAR at the End of the Twentieth Century

Quantitative Structure-Activity and Database-Aided Bioisosteric

Structural Transformation Procedure as Methodologies of Agrochemical Design

Hydrophobicity Parameter of Heteroaromatic Compounds

Derived from Various Partitioning Systems

Theoretical Estimation ofOctanol-Water Partition Coefficient for Organophosphorus Pesticides

The Calculation of Pesticide Hydrophobicity by Computer

Transport Parameter Dependence on Intermolecular Forces

QSARs from Mathematical Models: Systemic Behavior of Pesticides

Hydrophobicity and Systemic Activities of Fungicidal Triazoles and BleachingHerbicidal Compounds

The Incidence of Delayed-Type Contact Dermatitis in ModernPesticides

QSARs in Environmental Toxicology andChemistry: Recent DevelopmentsI

Noncongeneric Structure-ToxicityCorrelation Using Fuzzy Adaptive Least-Squares Moriguchi

Computer-Aided MolecularModeling and Structure-Activity Analyses of New Antifungal Tertiary Amines

QSARs and Three-DimensionalShape Studies of Fungicidal Azolylmethylcyclopentanols: Molecular Design ofNovel Fungicides Metconazole and Ipconazole

Structure-Activity Relationships ofQuinone and Acridone Photosystem II Inhibitors

The QSAR of InsecticidalUncouplers

QuantitativeStructure-Activity and Molecular Modeling Studies of Novel Fungicides andHerbicides Having 1,2,4-Thiadiazoline Structures

Applications of a New HydrophobicityParameter of Amino Acid Side Chains to Quantitative Structure-Activity Analysesof Oligopeptides

Successful Application of the QSAR Paradigm in Discovery Programs

Comparative QSAR: Understanding Hydrophobic Interactions

Applications of Scaled Rank-Sum Statistics in Herbicide QSART

Novel Structure-Activity Insights from Neural Network Models

Three-Dimensional Quantitative Structure-Activity Analysisof Steroidal and Dibenzoylhydrazine-Type Ecdysone Agonists

Comparison of Classical QSAR and Comparative Molecular Field Analysis:Toward Lateral Validations

Distance Comparisons: A New Strategy for ExaminingThree-Dimensional Structure-Activity Relationships

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