QSAR AND SPECTRAL SAR IN COMPUTATIONAL ECOTOXICOLOGY

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Qsar And Spectral Sar In Computational Ecotoxicology

Author : Mihai V. Putz
ISBN : 9781926895130
Genre : Science
File Size : 59.49 MB
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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.
Category: Science

Quantum Nanochemistry Volume Five

Author : Mihai V. Putz
ISBN : 9781498729574
Genre : Medical
File Size : 75.23 MB
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Volume 5 of the 5-volume Quantum Nanochemistry focuses on modeling and predicting of the enzyme kinetics and quantitative structure-activity relationships. It reveals the quantum implications to bio-organic and bio-inorganic systems, to enzyme kinetics, and to pharmacophore binding sites of chemical-biological interaction of molecules through cell membranes in targeting specific bindings modeled by celebrated QSARs (Quantitative Structure-Activity Relationships) here reshaped as Qu-SAR (Quantum Structure-Activity Relationships).
Category: Medical

Exotic Properties Of Carbon Nanomatter

Author : Mihai V. Putz
ISBN : 9789401795678
Genre : Science
File Size : 82.40 MB
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This title reports the state-of-the-art advancements in modeling and characterization of fundamental and the recently designed carbon based nanocomposites (graphenes, fullerenes, polymers, crystals and allotropic forms). Written by leading experts in the field, the book explores the quantification, indexing, and interpretation of physical and chemical exotic properties related with space-time structure-evolution, phase transitions, chemical reactivity, and topology. Exotic Properties of Carbon Nanomatter is aimed at researchers in academia and industry.
Category: Science

Management Of Drip Trickle Or Micro Irrigation

Author : Megh R. Goyal
ISBN : 9781926895123
Genre : Science
File Size : 77.69 MB
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This important book—the only complete, one-stop manual on microirrigation worldwide--offers knowledge and techniques necessary to develop and manage a drip/trickle or micro irrigation system. The simplicity of the contents facilitates a technician to develop an effective micro irrigation system. Management of Drip/Trickle or Micro Irrigation includes the basic considerations relating to soil-water-plant interactions, with topics such as methods for soil moisture measurement; evapotranspiration; irrigation systems; tensiometer use and installation; principles of drip/ micro/ trickle irrigation; filtration systems; automation; chloration; service and maintenance; design of drip irrigation and lateral lines; the evaluation of uniformity of application; and an economical analysis for selecting irrigation technology.
Category: Science

Recent Advances In Qsar Studies

Author : Tomasz Puzyn
ISBN : 1402097832
Genre : Science
File Size : 61.75 MB
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This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part consists of a comprehensive review of QSAR methodology. The second part highlights the interdisciplinary aspects and new areas of QSAR modelling.
Category: Science

Advances In Mathematical Chemistry And Applications

Author : Subhash C. Basak
ISBN : 9781681080529
Genre : Science
File Size : 34.65 MB
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Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classifying fullerene isomers; chemical reaction networks; discrimination of small molecules using topological molecular descriptors; GRANCH methods for the mathematical characterization of DNA, RNA and protein sequences; linear regression methods and Bayesian techniques; in silico toxicity prediction methods; drug design; integration of bioinformatics and systems biology, molecular docking, and molecular dynamics; metalloenzyme models; protein folding models; molecular periodicity; generalized topologies and their applications; and many more. Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology
Category: Science

Quantitative Structure Activity Relationship Qsar Models Of Mutagens And Carcinogens

Author : Romualdo Benigni
ISBN : 0203010825
Genre : Science
File Size : 28.88 MB
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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 chemical mutagens and carcinogens. It synthesizes the body of knowledge and recent advances in this rapidly emerging field through the contributions of leading experts from around the world. Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens focuses on the use of QSAR modeling in predicting and designing compounds for synthesis and testing of cancer drugs. The authors clearly show how QSAR can contribute to the elucidation of mechanisms, to identifying toxic chemicals solely by their chemical structure, and to the design of safer chemicals. The contents include a general introduction to QSAR theory and extensive reviews of virtually all existing QSAR models.
Category: Science

Three Dimensional Qsar

Author : Jean Pierre Doucet
ISBN : 9781420091168
Genre : Science
File Size : 79.63 MB
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As a result of new statistical and mathematical approaches, improved visualization tools, and recognition by international regulatory groups, quantitative structure-activity relationships (QSARs) now play important roles in pharmacology for the design of new drugs as well as in toxicology and ecotoxicology for hazard identification and risk assessment. Providing up-to-date coverage of the field, Three Dimensional QSAR: Applications in Pharmacology and Toxicology presents the most recent QSAR methods and illustrates their scope, advantages, and limitations. Part I The first part of the book addresses CoMFA and related methods, such as CoMSIA, FLUFF, SOMFA. It also describes shape-, surface-, and volume-based approaches, including MSA, excluded volume, LIV, HASL, receptor surface model, COMPASS, and CoMSA. Part II Focusing on methods that use 3D information, the second part covers autocorrelation methods, such as GRIND; similarity-based methods, including similarity matrices and quantum similarity indices; and quantitative spectroscopic data–activity relationships. Some applications in data mining are also explored. Part III The third part deals with post-3D models. The authors discuss the adaptation of the receptor and simultaneous presence of several conformers or solvation mechanisms. Part IV The final part presents receptor-related approaches as well as docking and free energy calculations, which are treated at various levels. This part concerns the extensive sampling of phase space and approximate methods, such as linear interaction energy, Poisson–Boltzmann, and generalized Born models. A case study covering several parallel approaches is also developed. An appendix offers the basic principles of modeling and statistical tools routinely required in QSAR methodologies, including optimization methods, molecular mechanics and dynamics, multivariate analysis, nonlinear models, and evolutionary techniques. It provides newcomers with the concepts necessary to fully grasp the essentials of these methods and gives a basic grounding in their correct use. Illustrated with numerous examples and a color insert, this book supplies a clear overview of the strengths and weaknesses of 3D-QSAR approaches. It explains how these modern techniques can link the biological activity of chemicals to their structure, encompassing both their 2D structural formulae and 3D geometry.
Category: Science

Qsar And Drug Design New Developments And Applications

Author : H. Timmerman
ISBN : 0080545009
Genre : Science
File Size : 61.22 MB
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Based on topics presented at the Annual Japanese (Quantitative) Structure-Activity Relationship Symposium and the Biennial China-Japan Drug Design and Development conference, the topics in this volume cover almost every procedure and subdiscipline in the SAR discipline. They are categorized in three sections. Section one includes topics illustrating newer methodologies relating to ligand-receptor, molecular graphics and receptor modelling as well as the three-dimensional (Q)SAR examples with the active analogue approach and the comparative molecular field analysis. In section 2 the hydrophobicity parameters, log P (1-octanol/water) for compound series of medicinal-chemical interest are analysed physico-organic chemically. Section 3 contains the examples based on the traditional Hansch QSAR approach. A variety of methodologies and procedures are presented in this single volume, along with their methodological philosophies.
Category: Science

Predictive Toxicology

Author : Christoph Helma
ISBN : 9780849350351
Genre : Medical
File Size : 79.24 MB
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A comprehensive overview of techniques and systems currently utilized in predictive toxicology, this reference presents an in-depth survey of strategies to characterize chemical structures and biological systems—covering prediction methods and algorithms, sources of high-quality toxicity data, the most important commercial and noncommercial predictive toxicology programs, and advanced technologies in computational chemistry and biology, statistics, and data mining.
Category: Medical