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A practical guide to rational drug design /

This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Sun, Hongmao (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam : Woodhead Publishing, an imprint of Elsevier, [2016]
Colección:Woodhead Publishing series in biomedicine ; no. 81.
Temas:
Acceso en línea:Texto completo

MARC

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245 1 2 |a A practical guide to rational drug design /  |c Sun Hongmao. 
264 1 |a Amsterdam :  |b Woodhead Publishing, an imprint of Elsevier,  |c [2016] 
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490 1 |a Woodhead Publishing series in biomedicine ;  |v number 81 
504 |a Includes bibliographical references and index. 
520 |a This book is not going to be an exhaustive survey covering all aspects of rational drug design. Instead, it is going to provide critical know-how through real-world examples. Relevant case studies will be presented and analyzed to illustrate the following: how to optimize a lead compound whether one has high or low levels of structural information; how to derive hits from competitors' active compounds or from natural ligands of the targets; how to springboard from competitors' SAR knowledge in lead optimization; how to design a ligand to interfere with protein-protein interactions by correctly examining the PPI interface; how to circumvent IP blockage using data mining; how to construct and fully utilize a knowledge-based molecular descriptor system; how to build a reliable QSAR model by focusing on data quality and proper selection of molecular descriptors and statistical approaches. A Practical Guide to Rational Drug Design focuses on computational drug design, with only basic coverage of biology and chemistry issues, such as assay design, target validation and synthetic routes. 
546 |a English. 
505 0 |a Part One: Structure-Based Ligand Design -- Chapter 1. Structures, Limitations, and Pitfalls -- Chapter 2. Structure-Based Ligand Design I: With Structures of Protein/Lead Compound Complex Available -- Chapter 3. Structure-Based Ligand Design II: With Structure of Protein/Lead Compound Complex Unavailable -- Chapter 4. Homology Modeling and Ligand-Based Molecule Design -- Part Two: QSAR and ADMET Predictions -- Chapter 5. Quantitative Structure-Activity Relationships: Promise, Validations, and Pitfalls -- Chapter 6. Quantitative Structure-Property Relationships Models for Lipophilicity and Aqueous Solubility -- Chapter 7. In Silico ADMET Profiling: Predictive Models for CYP450, P-gp, PAMPA, and hERG. 
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830 0 |a Woodhead Publishing series in biomedicine ;  |v no. 81. 
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