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To keep (Q)SAR applications on a solid scientific foundation, an international effort to articulate principles for (Q)SAR technology and to develop a guidance document for use of (Q)SAR in regulatory applications. This document presents those principles and helpful guides for validating (Q)SAR technology for a variety of applications.

Structure-activity relationships (Biochemistry) --- Biochemorphology --- Biomolecules --- Chemical structure-biological activity relationships --- Relationships, Structure-activity (Biochemistry) --- Physical biochemistry --- Structure-activity relationships

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Structure-activity relationships (Biochemistry) --- QSAR (Biochemistry) --- 544.16 --- Biochemorphology --- Biomolecules --- Chemical structure-biological activity relationships --- Relationships, Structure-activity (Biochemistry) --- Physical biochemistry --- Quantitative structure-activity relationships (Biochemistry) --- Dependence of a substance's properties on its atomic-molecular structure --- Structure-activity relationships

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Linear free energy relationship --- Structure-activity relationship (Biochemistry) --- Linear free energy relationship. --- Structure-activity relationships (Biochemistry) --- 544.16 --- Biochemorphology --- Biomolecules --- Chemical structure-biological activity relationships --- Relationships, Structure-activity (Biochemistry) --- Physical biochemistry --- Correlation analysis (Chemistry) --- Correlation equation (Chemistry) --- Free energy relationship, Linear --- Chemical reaction, Conditions and laws of --- Gibbs' free energy --- Dependence of a substance's properties on its atomic-molecular structure --- Structure-activity relationships --- Structure-activity relationships (Biochemistry). --- Constantes des substituants --- Relation lineaire energie libre --- Relations structure-activite

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This book presents an overview of recent advances in the intertwining of the following research fields: photon and electron spectroscopy, quantum chemistry, modelling and mass-spectrometry. The coupling of these disciplines offers a new point of view to the understanding of isolated elementary building blocks of biomolecules and their assemblies. It allows the unambiguous separation between intrinsic properties of biomolecular systems and those induced by the presence of their environment.The first chapters provide background in modelling (I), frequency-resolved spectroscopy using microwav

Structure-activity relationships (Biochemistry) --- Spectrum analysis. --- Molecules --- Quantum chemistry. --- Models. --- Biochemorphology --- Biomolecules --- Chemical structure-biological activity relationships --- Relationships, Structure-activity (Biochemistry) --- Physical biochemistry --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectrometry --- Spectroscopy --- Chemistry, Analytic --- Interferometry --- Optics --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Chemistry, Quantum --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Molecular models --- Chemical models --- Structure-activity relationships --- Qualitative --- Analytical chemistry

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Solvation Effects on Molecules and Biomolecules provides a comprehensive overview of state-of-the-art molecular modeling methodologies which are most relevant to handling solvation properties of molecules and biomolecules. The quantum mechanics and molecular simulations herein are presented by international experts. The chapters contain detailed reviews of the developments of various techniques, combining quantum mechanics and statistical mechanics methods which are commonly called upon to deal with various solvation problems including free energy studies and supercritical solvents. Modern perspectives of the latest methods used for studying molecular properties, structure, and spectroscopy in liquid systems, (including solvation free energies of different physico-chemical processes) are presented in detail. By outlining the essential theoretical framework and technical details, together with practical applications, Solvation Effects on Molecules and Biomolecules serves as an essential guide in the promotion of interactions between theoretical and experimental groups. Solvation Effects on Molecules and Biomolecules thus forms a powerful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry (as well as attracting advanced undergraduate students working in these fields).

Chemistry. --- Theoretical and Computational Chemistry. --- Molecular Medicine. --- Physical Chemistry. --- Materials Science, general. --- Medicine. --- Physical organic chemistry --- Materials. --- Chimie --- Médecine --- Chimie organique physique --- Matériaux --- Molecules -- Models. --- Solution (Chemistry). --- Structure-activity relationships (Biochemistry). --- Solution (Chemistry) --- Molecules --- Structure-activity relationships (Biochemistry) --- Chemical & Materials Engineering --- Chemistry --- Chemical Engineering --- Physical & Theoretical Chemistry --- Engineering & Applied Sciences --- Physical Sciences & Mathematics --- Models --- Models. --- Biochemorphology --- Biomolecules --- Chemical structure-biological activity relationships --- Relationships, Structure-activity (Biochemistry) --- Molecular models --- Salt solutions --- Structure-activity relationships --- Molecular biology. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Materials science. --- Physical biochemistry --- Chemical models --- Chemistry, Physical and theoretical --- Matter --- Mixtures --- Cryoscopy --- Osmosis --- Properties