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From Molecules to Medicines
Proceedings of the NATO Advanced Study Institute on Integrating Crystallography in the Fight Against Terrorism Erice, Italy 29 May-8 June 2008
Molecular Interaction Fields
This unique reference source, edited by the world's most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry. Entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others, offer a concise overview of this emerging field. As an added bonus, this handbook includes a CD-ROM with the latest commercial versions of the GRID program and related software.
Molecular Interaction Fields
This unique reference source, edited by the world's most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry. Entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others, offer a concise overview of this emerging field. As an added bonus, this handbook includes a CD-ROM with the latest commercial versions of the GRID program and related software.
Molecular Modeling and Prediction of Bioactivity
Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properti...
3D QSAR in Drug Design
Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules. The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools. Th...
Advanced Computer-Assisted Techniques in Drug Discovery
The use of powerful computers has revolutionized molecular design and drug discovery. Thoroughly researched and well-structured, this comprehensive handbook covers highly effective and efficient techniques in 3D-QSAR and advanced statistical analysis. The emphasis is on showing users how to apply these methods and avoid costly and time-consuming methodical errors. Topics covered include * combination of statistical methods and molecular modeling tools * rational use of databases * advanced statistical techniques * neural networks and expert systems in molecular design This book addresses the practitioner in industry and research, as well as the novice wishing to become acquainted with modern tools in medicinal chemistry.
Periodico di Mineralogia Vol. 83,1 april 2014
Cristian Biagioni, Elena Bonaccorsi, Yves Moëlo and Paolo Orlandi Mercury-arsenic sulfosalts from the Apuan Alps (Tuscany, Italy). III. Aktashite, Cu6Hg3As4S12, and laffittite, AgHgAsS3, from the Monte Arsiccio mine: occurrence and crystal structure Gabriele Cruciani, Dario Fancello, Marcello Franceschelli, Massimo Scodina and Maria Elena Spano Geothermobarometry of Al-silicate-bearing migmatites from the Variscan chain of NE Sardinia, Italy: a P-T pseudosection approach Paolo Ballirano Dependence of structural data from sinθ/λ extension in Rietveld refinement of virtually texture-free laboratory X-ray powder-diffraction data Kamal Siahcheshm, Ali Asghar Calagari, Ali Abedini and Sven Sin...
Disruption of Protein-Protein Interfaces
"Disruption of Protein-Protein Interfaces" reviews the latest developments and future perspectives in drug discovery at protein-protein interfaces. The authors detail experimental and computational tools to tackle the subject and highlight the contribution of the Italian research community to the field. Evidence shows that blocking or modulating protein-protein interactions might lead to the development of useful new drugs. Consequently, in recent years great effort has been dedicated to unveiling the molecular details of protein-protein interfaces by structural techniques e.g. X-ray diffraction, NMR spectroscopy. This book, written and edited by leaders in the field, provides examples from the literature of successes and failures to develop drug-like molecules effective in interacting at protein-protein interfaces.
The Underground Wealth of Nations
Silver mining was a capitalist business long before the supposed origin of modern capitalism Hundreds of years before a sixteenth†‘century crisis in European agriculture led to the origins of capital, investment, and finance, the silver mining industry exhibited many of the features of modern capitalism. Silver mines were large†‘scale businesses that demanded large investments and steady cash flow, achieved by spreading that risk through fungible shares and creating legal structures to protect entrepreneurs from financial disaster. Jeannette Graulau argues that mining preceded agriculture as the first true capitalist enterprise of the modern world.
Chemometric Methods in Molecular Design
The statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on * molecular concepts * experimental design in the planning of syntheses * multivariate analysis of chemical and biological data * statistical validation of QSAR results An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications. Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work. Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd
