02208cam a22002895a 4500 26919 26891 017472678 Uk 20181031123521.0 150717s2016 enka frb 001 0 eng d GBB5A6276 bnb 9780081000984 (hbk.) StDuBDS eng StDuBDS Uk EG-ScBUE 615.19 HON 22 Hongmao, Sun. 41857 A practical guide to rational drug design / Sun Hongmao. Cambridge ; Waltham, MA : Woodhead Publishing / Elsevier, c.2016. 275 p. : ill. (col.) ; 24 cm. Woodhead Publishing series in biomedicine ; no. 81 PART I Rational Drug Design 1. Structure of the target is available 2. Structure of the target is unavailable 3. Virtual screening (VS) PART II Chemoinformatics 1. QSAR modeling 2. Processing HTS results 3. Delivering modeling results 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. Drugs Design. BUEsh 30136 BUEsh PPhrm GGEN October2018 Reading book Print version: 9780081000984 ddc 0 0 ddc 0 0 Baccah MAIN MAIN 1ST 2018-10-31 Purchase 2700.00 0 615.19 HON 000043716 2025-07-15 00:00:00 BB