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Recent Advances in QSAR Studies: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics, 8) - Softcover
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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.
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Recent Advances in QSAR Studies: Methods and Applications presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part of this volume is handbook-esque and consists of a comprehensive review of QSAR methodology written by outstanding scientists and highly experienced lecturers. It focuses on methodology and new ideas, providing readers with an idea of recent trends and developments in each part of QSAR strategy (descriptors, methods of modelling, validation). The second part of this volume highlights the interdisciplinary aspects and new areas of QSAR modelling. It outlines the theoretical framework together with practical applications. The most optimal solutions (descriptors, mathematical/statistical methods, validation) in the individual areas of interest (environmental risk assessment, drug design, etc.) are also discussed in more detail.
Recent Advances in QSAR Studies: Methods and Applications is targeted at scientists who are focussed on developing new methodologies as well as researchers who are engaged in trying to solve specific problems via QSAR. Additionally, this volume should serve as an essential reference to promote interactions between members of the academic community and industry.
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Recent Advances in QSAR Studies: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics, 8)
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Recent Advances in Qsar Studies : Methods and Applications
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Recent Advances in QSAR Studies: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics, 8)
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Recent Advances in QSAR Studies (Paperback)
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Paperback. Condition: new. Paperback. Since the inception of this volume, the world's nancial climate has radically changed. Theemphasishasshiftedfromboomingeconomiesandeconomicgrowth totherealityofrecessionanddiminishingoutlook. Witheconomicdownturncomes opportunity,inallareasofchemistryfromresearchanddevelopmentthroughto productregistrationandriskassessment,replacementsarebeingsough tforcostly time-consumingprocesses. Leadingamongstthereplacementsaremodelswithtrue predictivecapability. Ofthesecomputationalmodelsarepreferred. This volume addresses a broad need within various areas of the "chemical industries", from pharmaceuticals and pesticides to personal products to provide computationalmethodstopredicttheeffects,activitiesandproperti esofmolecules. Itaddressestheuseofmodelstodesignnewmoleculesandassesstheirfateand effectsbothtotheenvironmentandtohumanhealth. Thereisanemphasisrunning throughoutthisvolumetoproducerobustmodelssuitableforpurpose. Thevolume aimstoallowthereaderto nddataanddescriptorsanddevelop,discoverandutilise validmodels. Gdansk, ' Poland TomaszPuzyn Jackson,MS,USA JerzyLeszczynski Liverpool,UK MarkT. D.Cronin May2009 CONTENTS Part I Theory of QSAR 1 QuantitativeStructure-ActivityRelationships(QSARs)- ApplicationsandMethodology.3 Mark T. D. Cronin 1. 1. Introduction.3 1. 2. PurposeofQSAR.4 1. 3. ApplicationsofQSAR.4 1. 4. Methods.5 1. 5. TheCornerstonesofSuccessfulPredictiveModels .7 1. 6. AValidated(Q)SARoraValidPrediction? .9 1. 7. UsinginSilicoTechniques .9 1. 8. NewAreasforinSilicoModels.11 1. 9. Conclusions.11 References .11 2 TheUseofQuantumMechanicsDerivedDescriptorsin ComputationalToxicology.13 Steven J. Enoch 2. 1. Introduction.13 2. 2. TheSchrodingerEquation.15 2. 3. Hartree-FockTheory.17 2. 4. Semi-EmpiricalMethods:AM1andRM1.18 2. 5. ABInitio:DensityFunctionalTheory.19 2. 6. QSARforNon-ReactiveMechanismsofAcute(Aquatic) Toxicity.19 2. 7. QSARsforReactiveToxicityMechanisms.21 2. 7. 1. AquaticToxicityandSkinSensitisation.21 2. 7. 2. QSARsforMutagenicity .24 2. 8. FutureDirectionsandOutlook.25 2. 9. Conclusions.26 References .26 vii viii Contents 3 MolecularDescriptors.29 Viviana Consonni and Roberto Todeschini 3. 1. Introduction.29 3. 1. 1. De nitions.29 3. 1. 2. History.31 3. 1. 3. Theoreticalvs.ExperimentalDescriptors.33 3. 2. MolecularRepresentation .35 3. 3. TopologicalIndexes.38 3. 3. 1. MolecularGraphs.38 3. 3. 2. De nitionandCalculationofTopologicalIndexes(TIs) 39 3. 3. 3. Graph-TheoreticalMatrixes.42 3. 3. 4. ConnectivityIndexes .48 3. 3. 5. CharacteristicPolynomial .50 3. 3. 6. SpectralIndexes .53 3. 4. AutocorrelationDescriptors . 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. Shipping may be from multiple locations in the US or from the UK, depending on stock availability. Seller Inventory # 9789400730915
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Recent Advances in QSAR Studies
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Recent Advances in Qsar Studies : Methods and Applications
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Recent Advances in QSAR Studies
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Springer Netherlands Mrz 2012, 2012
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ISBN 13: 9789400730915
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Taschenbuch. Condition: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -Recent Advances in QSAR Studies: Methods and Applications presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part of this volume is handbook-esque and consists of a comprehensive review of QSAR methodology written by outstanding scientists and highly experienced lecturers. It focuses on methodology and new ideas, providing readers with an idea of recent trends and developments in each part of QSAR strategy (descriptors, methods of modelling, validation). The second part of this volume highlights the interdisciplinary aspects and new areas of QSAR modelling. It outlines the theoretical framework together with practical applications. The most optimal solutions (descriptors, mathematical/statistical methods, validation) in the individual areas of interest (environmental risk assessment, drug design, etc.) are also discussed in more detail.Recent Advances in QSAR Studies: Methods and Applications is targeted at scientists who are focussed on developing new methodologies as well as researchers who are engaged in trying to solve specific problems via QSAR. Additionally, this volume should serve as an essential reference to promote interactions between members of the academic community and industry. 440 pp. Englisch. Seller Inventory # 9789400730915
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Recent Advances in Qsar Studies
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Recent Advances in Qsar Studies
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Recent Advances in QSAR Studies
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Condition: New. 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. Editor(s): Puzyn, Tomasz; Leszczynski, Jerzy; Cronin, Mark T. D. Series: Challenges and Advances in Computational Chemistry and Physics. Num Pages: 427 pages, 55 black & white illustrations, 20 colour illustrations, 45 black & white tables, biograp. BIC Classification: PNRP; PSB; TGMT. Category: (P) Professional & Vocational. Dimension: 235 x 155 x 23. Weight in Grams: 670. . 2012. Paperback. . . . . Seller Inventory # V9789400730915
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