Recent Advances in QSAR Studies: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics) (Volume 8)

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9789400730915: Recent Advances in QSAR Studies: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics) (Volume 8)
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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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9781402097829: Recent Advances in QSAR Studies: Methods and Applications (Challenges and Advances in Computational Chemistry and Physics)

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ISBN 10:  1402097824 ISBN 13:  9781402097829
Publisher: Springer, 2009
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Published by Springer, Netherlands (2012)
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Book Description Springer, Netherlands, 2012. Paperback. Condition: New. 2010 ed.. Language: English . Brand New Book ***** Print on Demand *****.Since the inception of this volume, the world s nancial climate has radically changed. Theemphasishasshiftedfromboomingeconomiesandeconomicgrowth totherealityofrecessionanddiminishingoutlook. Witheconomicdownturncomes opportunity,inallareasofchemistryfromresearchanddevelopmentthroughto productregistrationandriskassessment,replacementsarebeingsoughtforcost ly 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,activitiesandpropertiesofmolec ules. 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 . Seller Inventory # AAV9789400730915

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Book Description Springer, Netherlands, 2012. Paperback. Condition: New. 2010 ed.. Language: English . This book usually ship within 10-15 business days and we will endeavor to dispatch orders quicker than this where possible. Brand New Book. Since the inception of this volume, the world s nancial climate has radically changed. Theemphasishasshiftedfromboomingeconomiesandeconomicgrowth totherealityofrecessionanddiminishingoutlook. Witheconomicdownturncomes opportunity,inallareasofchemistryfromresearchanddevelopmentthroughto productregistrationandriskassessment,replacementsarebeingsoughtforcostly 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,activitiesandpropertiesofmolecules. 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 . Seller Inventory # LIE9789400730915

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Book Description Springer, Netherlands, 2012. Paperback. Condition: New. 2010 ed.. Language: English. Brand new Book. Since the inception of this volume, the world's nancial climate has radically changed. Theemphasishasshiftedfromboomingeconomiesandeconomicgrowth totherealityofrecessionanddiminishingoutlook. Witheconomicdownturncomes opportunity,inallareasofchemistryfromresearchanddevelopmentthroughto productregistrationandriskassessment,replacementsarebeingsoughtforcostly 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,activitiesandpropertiesofmolecules. 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 . Seller Inventory # AAV9789400730915

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Book Description Springer. Paperback. Condition: New. 414 pages. Dimensions: 9.2in. x 6.1in. x 1.0in.Since the inception of this volume, the worlds nancial climate has radically changed. Theemphasishasshiftedfromboomingeconomiesandeconomicgrowth totherealityofrecessionanddiminishingoutlook. Witheconomicdownturncomes opportunity, inallareasofchemistryfromresearchanddevelopmentthroughto productregistrationandriskassessment, replacementsarebeingsoughtforcostly 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, activitiesandpropertiesofmolecules. 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 QuantitativeStructureActivityRelationships(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. TheSchrdingerEquation. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 2. 3. HartreeFockTheory. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 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. . . . . . . This item ships from multiple locations. Your book may arrive from Roseburg,OR, La Vergne,TN. Paperback. Seller Inventory # 9789400730915

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