02347cam a22003015a 4500999001700000001001000017003000300027005001700030008004100047015001900088020002500107040004000132082002000172100002500192245006200217260007300279300003600352490005600388505024100444520110200685650003301787651001001820653002901830655001701859776003401876942000801910952012701918  c26919d26891017472678Uk20181031123521.0150717s2016    enka   frb    001 0 eng d  aGBB5A62762bnb  z9780081000984 (hbk.)  aStDuBDSbengcStDuBDSdUkdEG-ScBUE04a615.19bHON2221 aHongmao, Sun.94185712aA practical guide to rational drug design /cSun Hongmao.  aCambridge ;aWaltham, MA :bWoodhead Publishing / Elsevier,cc.2016.  a275 p. :bill. (col.) ;c24 cm.0 aWoodhead Publishing series in biomedicine ;vno. 810 tPART I Rational Drug Design 1. Structure of the target is available 2. Structure of the target is unavailable 3. Virtual screening (VS) tPART II Chemoinformatics 1. QSAR modeling 2. Processing HTS results 3. Delivering modeling results  aThis 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. 7aDrugsxDesign.2BUEsh930136  2BUEsh  bPPhrmbGGENcOctober2018  vReading book08iPrint version:z9780081000984  2ddc  00102ddc40708BaccahaMAINbMAINc1STd2018-10-31ePurchaseg2700.00l0o615.19 HONp000043716r2025-07-15 00:00:00yBB