Recent Advances in QSAR Studies

Methods and Applications
2010
ISBN: 978-1-4020-9782-9
Verlag: Springer Netherlands

Buch, Englisch, Band 8, 414 Seiten, Format (B × H): 160 mm x 241 mm, Gewicht: 903 g

Reihe: Challenges and Advances in Computational Chemistry and Physics

. 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. TheSchrödingerEquation. 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.

Zielgruppe

Research

Autoren/Hrsg.

Puzyn, Tomasz

Cronin, Mark T.

Leszczynski, Jerzy

Fachgebiete

• Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde Werkstoffkunde, Materialwissenschaft: Forschungsmethoden
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

Theory of QSAR.- Quantitative Structure–Activity Relationships (QSARs) – Applications and Methodology.- The Use of Quantum Mechanics Derived Descriptors in Computational Toxicology.- Molecular Descriptors.- 3D-QSAR – Applications, Recent Advances, and Limitations.- Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology.- Robust Methods in Qsar.- Chemical Category Formation and Read-Across for the Prediction of Toxicity.- Practical Application.- QSAR in Chromatography: Quantitative Structure–Retention Relationships (QSRRs).- The Use of Qsar and Computational Methods in Drug Design.- In Silico Approaches for Predicting Adme Properties.- Prediction of Harmful Human Health Effects of Chemicals from Structure.- Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behavior of Organic Pollutants.- The Role of Qsar Methodology in the Regulatory Assessment of Chemicals.- Nanomaterials – the Next Great Challenge for Qsar Modelers.