Titlebook: Recent Advances in QSAR Studies; Methods and Applicat Tomasz Puzyn,Jerzy Leszczynski,Mark T. Cronin Book 2010 Springer Science+Business Med

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The Use of Qsar and Computational Methods in Drug Designessful utilization of linear solvation free-energy relationships (LSERs), numerous 2D- and 3D-QSAR methods have been developed, most of them based on descriptors for hydrophobicity, polarizability, ionic interactions, and hydrogen bonding. QSAR models allow for the calculation of physicochemical pro

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Prediction of Harmful Human Health Effects of Chemicals from Structure category formation, as well as the use of (Q)SARs can be applied to predict the toxicity of chemicals for a number of toxicological effects. This chapter provides an overview of the state of the art of the prediction of the harmful effects of chemicals to human health. A variety of existing data ca

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Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environof organic pollutants. Various chemometric methods, based on different theoretical molecular descriptors, have been applied: explorative techniques (such as PCA for ranking, SOM for similarity analysis), modeling approaches by multiple-linear regression (MLR, in particular OLS), and classification m

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The Role of Qsar Methodology in the Regulatory Assessment of Chemicalsatory assessment of chemicals. The chapter draws on experience gained in the European Union in the assessment of industrial chemicals, as well as recently developed guidance for the use of QSARs within specific legislative frameworks such as REACH and the Water Framework Directive. This chapter revi

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Nanomaterials – the Next Great Challenge for Qsar Modelersin many aspects of everyday life. This is promoting a wide range of research needs related to both the design of new materials with required properties and performing a comprehensive risk assessment of the manufactured nanoparticles. The development of nanoscience also opens new areas for QSAR model

憎惡

The Use of Quantum Mechanics Derived Descriptors in Computational Toxicologyand (in simple terms) the differences between the commonly used levels of theory that one finds when surveying the computational toxicological literature. Finally, the chapter highlights a number of (Q)SAR models in which QM descriptors have been utilised to model a range of toxicological effects

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