 |
|
|
Item Details
| Title:
|
RECENT ADVANCES IN QSAR STUDIES
METHODS AND APPLICATIONS |
| By: |
Tomasz Puzyn (Editor), Jerzy Leszczynski (Editor), Mark T. D. Cronin (Editor) |
| Format: |
Paperback |
| List price:
|
£249.99 |
|
We currently do not stock this item, please contact the publisher directly for
further information.
|
|
|
|
|
|
| ISBN 10: |
9400730918 |
| ISBN 13: |
9789400730915 |
| Publisher: |
SPRINGER |
| Pub. date: |
1 March, 2012 |
| Edition: |
2010 ed. |
| Series: |
Challenges and Advances in Computational Chemistry and Physics 8 |
| Pages: |
414 |
| Description: |
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. |
| Synopsis: |
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 ... |
| Illustrations: |
45 Tables, black and white; 20 Illustrations, color; 55 Illustrations, |
| Publication: |
Netherlands |
| Imprint: |
Springer |
| Returns: |
Returnable |
|
|
|
 |
|
|
|
|
|
Little Worried Caterpillar (PB)
Little Green knows she''s about to make a big change - transformingfrom a caterpillar into a beautiful butterfly. Everyone is VERYexcited! But Little Green is VERY worried. What if being a butterflyisn''t as brilliant as everyone says?Join Little Green as she finds her own path ... with just a littlehelp from her friends.
|
|
All the Things We Carry PB
What can you carry?A pebble? A teddy? A bright red balloon? A painting you''ve made?A hope or a dream?This gorgeous, reassuring picture book celebrates all the preciousthings we can carry, from toys and treasures to love and hope. With comforting rhymes and fabulous illustrations, this is a warmhug of a picture book.
|
|
|
|