LEADER 03945nam 2200613Ia 450 001 996218390403316 005 20230421044212.0 010 $a1-281-75888-4 010 $a9786611758882 010 $a3-527-61682-9 010 $a3-527-61683-7 035 $a(CKB)1000000000540643 035 $a(EBL)482141 035 $a(SSID)ssj0000230975 035 $a(PQKBManifestationID)11173865 035 $a(PQKBTitleCode)TC0000230975 035 $a(PQKBWorkID)10197380 035 $a(PQKB)10763076 035 $a(MiAaPQ)EBC482141 035 $a(OCoLC)214281974 035 $a(EXLCZ)991000000000540643 100 $a19940418d1993 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aQSAR : Hansch analysis and related approaches$b[electronic resource] /$fby Hugo Kubinyi 210 $aWeinheim ;$aNew York $cVCH$dc1993 215 $a1 online resource (254 p.) 225 1 $aMethods and principles in medicinal chemistry ;$vv. 1 300 $aDescription based upon print version of record. 311 $a3-527-30035-X 320 $aIncludes bibliographical references (p. [183]-210) and index. 327 $aQSAR: 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 Models 327 $a4.1. 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 Inhibition 327 $a7.2. 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; Index 330 $aFinding the new remedy for a certain disease: an inspired goal. QSAR, an invaluable tool in drug design, aids scientists to attain this aim.This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches.Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations. Among the topics cov 410 0$aMethods and principles in medicinal chemistry ;$vv. 1. 606 $aQSAR (Biochemistry) 606 $aPharmaceutical chemistry 615 0$aQSAR (Biochemistry) 615 0$aPharmaceutical chemistry. 676 $a572.072 676 $a615 676 $a615.1901 700 $aKubinyi$b Hugo$096070 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a996218390403316 996 $aQSAR : Hansch analysis and related approaches$92137944 997 $aUNISA