Haullasi löytyi yhteensä 7 tuotettaHaluatko tarkentaa hakukriteerejä? Suosituimmat ensin Aakkosjärjestys Vuosijärjestys Viimeksi lisätyt Viimeksi julkaistut
Tomasz Puzyn; Jerzy Leszczynski; Mark T. Cronin
Springer-Verlag New York Inc. (2009)
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Tilaustuote Kovakantinen kirja
172,80 €
Tomasz Puzyn; Jerzy Leszczynski; Mark T. Cronin
Springer (2012)
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Tilaustuote Pehmeäkantinen kirja
172,80 €
Tomasz Puzyn; Aleksandra Mostrag-Szlichtyng
In Tech (2012)
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167,30 €
Jerzy Leszczynski; Tomasz Puzyn
Royal Society of Chemistry (2012)
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197,80 €
Jerzy Leszczynski; Anna Kaczmarek-Kedziera; Tomasz Puzyn; Manthos G. Papadopoulos; Heribert Reis; Manoj K. Shukla
Springer International Publishing AG (2017)
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1116,60 €
Jerzy Leszczynski; Anna Kaczmarek-Kedziera; Tomasz Puzyn; Manthos G. Papadopoulos; Heribert Reis; Manoj K. Shukla
Springer International Publishing AG (2017)
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Tilaustuote Moniviestin
1235,00 €
Agnieszka Gajewicz; Tomasz Puzyn
Pan Stanford Publishing Pte Ltd (2019)
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185,40 €
Recent Advances in QSAR Studies - Methods and Applications
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 ...
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