03920nam 2200613Ia 450 991087716170332120200520144314.01-281-75888-497866117588823-527-61682-93-527-61683-7(CKB)1000000000540643(EBL)482141(SSID)ssj0000230975(PQKBManifestationID)11173865(PQKBTitleCode)TC0000230975(PQKBWorkID)10197380(PQKB)10763076(MiAaPQ)EBC482141(OCoLC)214281974(EXLCZ)99100000000054064319940418d1993 uy 0engur|n|---|||||txtccrQSAR : Hansch analysis and related approaches /by Hugo KubinyiWeinheim ;New York VCHc19931 online resource (254 p.)Methods and principles in medicinal chemistry ;v. 1Description based upon print version of record.3-527-30035-X Includes bibliographical references (p. [183]-210) and index.QSAR: Hansch Analysis and Related Approaches; Content; 1. Introduction; 1.1. History and Development of QSAR; 1.2. Drug-Receptor Interactions; 2. Biological Data. The Additivity of Group Contributions; 3. Parameters; 3.1. Lipophilicity Parameters; 3.2. The Measurement of Partition Coefficients and Related Lipophilicity Parameters; 3.3. Lipophilicity Contributions and the Calculation of Partition Coefficients; 3.4. Polarizability Parameters; 3.5. Electronic Parameters; 3.6. Steric Parameters; 3.7. Other Parameters; 3.8. Indicator Variables; 4. Quantitative Models4.1. The Extrathermodynamic Approach (Hansch Analysis)4.2. The Additivity Model (Free Wilson Analysis); 4.3. The Relationships between Hansch and Free Wilson Analysis (The Mixed Approach); 4.4. Nonlinear Relationships; 4.5. Dissociation and Ionization of Acids and Bases; 4.6. Other QSAR Approaches; 5. Statistical Methods; 5.1. Regression Analysis; 5.2. The Significance and Validity of QSAR Regression Equations; 5.3. Partial Least Squares (PLS) Analysis and Other Multivariate Statistical Methods; 6. Design of Test Series in QSAR; 7. Applications of Hansch Analysis; 7.1. Enzyme Inhibition7.2. Other in vitro Data7.3. Pharmacokinetic Data; 7.4. Other Biological Data; 7.5. Activity-Activity Relationships; 8. Applications of Free Wilson Analysis and Related Models; 9. 3D QSAR Approaches; 9.1. Stereochemistry and Drug Action; 9.2. Active Site Interaction Models; 9.3. Comparative Molecular Field Analysis (CoMFA); 9.4. Molecular Similarity QSAR Analyses; 10. Summary and Conclusions; References; IndexFinding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim.This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches.Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics covMethods and principles in medicinal chemistry ;v. 1.QSAR (Biochemistry)Pharmaceutical chemistryQSAR (Biochemistry)Pharmaceutical chemistry.572.072615615.1901Kubinyi Hugo96070MiAaPQMiAaPQMiAaPQBOOK9910877161703321QSAR : Hansch analysis and related approaches2137944UNINA