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Finding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim. This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches. Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covered are: - physiocochemical parameters - quantitative models - statistical methods - Hansch analysis - Free Wilson analysis - 3D-QSAR approaches The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).
Medicinal Chemistry, Volume 19: Quantitative Structure-Activity Relationships of Drugs is a critical review of the applications of various quantitative structure-activity relationship (QSAR) methodologies in different drug therapeutic areas and discusses the results in terms of their contribution to medicinal chemistry. After briefly describing the developments in QSAR research, this 12-chapter volume goes on discussing the contributions of QSAR methodology in elucidating drug action and rational development of drugs against bacterial, fungal, viral, and other parasitic infections of man. Other chapters explore the mode of action and QSAR of antitumor, cardiovascular, antiallergic, antiulcer, antiarthritic, and nonsteroidal antiinflammatory drugs (NSAID) agents. The discussion then shifts to the pharmacologic effects and QSAR analysis of central nervous system agents, steroids, and other hormones. A chapter examines the major chemicals affecting insects and mites, with particular emphasis on the parameters of binding correlation and reactivity for insect and mite enzymes. The concluding chapters cover the limitations of the QSAR approach in the quantitative treatment of drug absorption, distribution, and metabolism. This volume is of great value to medicinal chemists, scientists, and researchers.
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on
This book presents discussions of the most important aspects in the development of agrochemicals. The book covers such broad areas as structure activity and ecotoxicological analyses in comprehensive reviews for general methods and chronicles for individual examples. Topics in structure-activity relationships include how to combine submolecular structures of pharmacological interests and modify them according to chemorational models with computer-aided procedures such as the traditional Hansch-type QSAR, the sequential, simplex optimization, and molecular modeling. Topics in the ecotoxicology of organo phosphorus compounds are discussed in terms of the quantitative structure-toxicity relationship (QSTR). Chronicles of molecular orbital methodology in predicting environmental fates of agrochemicals are also provided. This volume will be invaluable for researchers in the agrochemical and pharmaceutical industries.
Volumes 2 and 3 of the 3D QSAR in Drug Design series aim to review the progress being made in CoMFA and other 3D QSAR approaches since the publication of the highly successful first volume about four years ago. Volume 2 (Ligand-Protein Interactions and Molecular Similarity) divides into three sections dealing with Ligand-Protein Interactions, Quantum Chemical Models and Molecular Dynamics Simulations, and Pharmacophore Modelling and Molecular Similarity, respectively. Volume 3 (Recent Advances) is also divided into three sections, namely 3D QSAR Methodology: CoMFA and Related Approaches, Receptor Models and Other 3D QSAR Approaches, and 3D QSAR Applications. More than seventy distinguished scientists have contributed nearly forty reviews of their work and related research to these two volumes which are of outstanding quality and timeliness. These works present an up-to-date coverage of the latest developments in all fields of 3D QSAR.
Specific Interaction and Biological Recognition Processes is devoted to two major aspects of biological processes: specificity in biological recognition and the recognition processes themselves. Topics covered in specificity include the theoretical basis for specificity in biological recognition; the thermodynamic and chemical equilibrium background; and consideration of the relationship between size of combining sites and specificity. The use of semi-emperical potentials for calculating interaction energies and the potential of quantum chemistry methods for calculating receptor-effector affinities are also discussed. The various recognition processes described include DNA replication, transcription, translation, enzymatic reactions, transmembrane transport processes, mechanisms of action of hormones and other chemical messengers, and self-nonself recognition in immunology. Specific Interaction and Biological Recognition Processes will be a useful reference for molecular biologists, biochemists, enzymologists, immunologists oncologists, pharmaceutical researchers, and others interested in the topic.
QSAR and SPECTRAL-SAR in Computational Ecotoxicology presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry. It assesses a specific model of pattern characterization of concerned active substances at the bio-, eco-, and pharmacologic levels through unitary formulation of the effector-receptor binding degree potential, including the logistic type by employing a computational algebraic quantitative structure-activity relationship (QSAR) model called SPECTRAL-SAR. It aims to minimize the residual recorded activities in the experiments that study the enzymic, ionic liquid, antagonists, and allosteric inhibition interactions. The book covers: The classic QSAR approach The new SPECTRAL-SAR approach How to draw SPECTRAL-SAR maps for predicting ecotoxicological mechanisms for a given series of toxicants and single or multi-species in an open system Biological activity as related to chemical reactivity through associate descriptors This book will be very useful in advanced courses on computational ecotoxicology, drug design and interaction, methods in quantum and computational chemistry, chemical molding, chemical bonding, and others.
Fully updated, this textbook takes a receptor-based, target-centred approach, presenting concepts central to the study of drug action in a logical, mechanistic way, grounded on molecular & biochemical principles.