LEADER 05281nam 2200637Ia 450 001 9910830975303321 005 20230421044213.0 010 $a1-281-75866-3 010 $a9786611758660 010 $a3-527-61545-8 010 $a3-527-61544-X 035 $a(CKB)1000000000540642 035 $a(EBL)481430 035 $a(SSID)ssj0000120638 035 $a(PQKBManifestationID)11141696 035 $a(PQKBTitleCode)TC0000120638 035 $a(PQKBWorkID)10081830 035 $a(PQKB)11031127 035 $a(MiAaPQ)EBC481430 035 $a(OCoLC)214281425 035 $a(EXLCZ)991000000000540642 100 $a19941215d1995 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aChemometric methods in molecular design$b[electronic resource] /$fedited by Han van de Waterbeemd 210 $aWeinheim, Ger. ;$aNew York $cVCH$dc1995 215 $a1 online resource (380 p.) 225 1 $aMethods and principles in medicinal chemistry ;$vv. 2 300 $aDescription based upon print version of record. 311 $a3-527-30044-9 320 $aIncludes bibliographical references and index. 327 $aChernornetric Methods in Molecular Design; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 Quantitative Molecular Design; 1.2 Chemometrics; 1.3 The Hansch Approach; 1.4 Modern Chemometric Approaches in Molecular Design; 1.5 Software; 1.5.1 General Statistical Packages; 1.5.2 Specialized Software for SPC Studies; References; 2 Molecular Concepts; 2.1 Representations of Molecules; 2.1.1 Introduction; 2.1.2 Substituent Constants; 2.1.2.1 Electronic Substituent Constants; 2.1.2.2 The Hydrophobic Substituent Constant,p; 2.1.2.3 Partition Coefficient - Log P 327 $a2.1.2.4 Steric Substituent Constants2.1.3 Whole Molecule Representations; 2.1.3.1 Topological Descriptions; 2.1.3.2 Electronic Whole Molecule Descriptors; 2.1.3.3 Geometric Descriptors; References; 2.2 Atom-Level Descriptors for QSAR Analyzes; 2.2.1 Introduction; 2.2.2 An Atom-Level Description of Structure; 2.2.2.1 The Field; 2.2.2.2 The Intrinsic State of an Atom; 2.2.2.3 The Field Effect on Each Atom; 2.2.3 Strategies for Use of E-State Indices; 2.2.4 Examples of E-State QSAR; 2.2.4.1 MAO Inhibition with Hydrazides; 2.2.4.2 Adenosine A, Inhibitors 327 $a2.2.4.3 Anesthetic Concentration of Haloalkanes2.2.4.4 Odor Sensitivity of Pyrazines; 2.2.5 Conclusions; References; 3 Experimental Design in Synthesis Planning and Structure-Property Correlations; 3.1 Experimental Design; 3.1.1 The Importance of Experimental Design in Medicinal Chemistry; 3.1.2 Strategy in Experimental Design; 3.1.3 Selected Methods for Experimental Design; 3.1.3.1 Methods for the Direct Optimization of Lead Compounds; 3.1.3.2 Methods for the Systematic Investigation of Parameter Space; 3.1.3.3 Choice of Molecular Descriptors; 3.1.4 Summary and Conclusion; References 327 $a3.2 Applications of Statistical Experimental Design and PLS Modeling in QSAR3.2.1 Introduction; 3.2.2 A Strategy for QSAR Development in Drug Design; 3.2.2.1 Formulation of Classes of Similar Compounds (Step 1); 3.2.2.2 Structural Description and Definition of Design Variables (Step 2); 3.2.2.3 Selection of the Training Set of Compounds (Step 3); 3.2.2.4 Biological Testing (Step 4); 3.2.2.5 QSAR Development (Step 5; 3.2.2.6 Validation and Predictions for Non-Tested Compounds (Step; 3.2.3 Examples of Design and PLS Modeling; 3.2.3.1 Bradykinin Potentiating Pentapeptides 327 $a3.2.3.2 Dipeptides (Inhibiting the Angiotensin Converting Enzyme)3.2.3.3 Dipeptides (Bitter Tasting); 3.2.3.4 Mimetics; 3.2.3.5 Haloalkanes; 3.2.3.6 Dibenzofurans; 3.2.3.7 Monosubstituted Benzenes; 3.2.3.8 Corrosive Carboxylic Acids; 3.2.4 Discussion and Conclusions; Software Used; Acknowledgements; References; 3.3 Total Response Surface Optimization; 3.3.1 Background; 3.3.2 Representation of a Response Surface; 3.3.3 Structure Descriptors from Chemical Graph Theory; 3.3.4 Examples; 3.3.4.1 Neurotoxicity of Fluorophosphorous Compounds 327 $a3.3.4.2 Bioconcentration of Chlorinated Phenyls and Biphenyls 330 $aThe statistical analysis of experimental and theoretical data lies at the heart of modern drug design. This practice-oriented handbook is a comprehensive account of modern chemometric methods in molecular design. It presents strategies for making more rational choices in the planning of syntheses, and describes techniques for analyzing biological and chemical data. Written by the world's experts, it provides in-depth information on* molecular concepts* experimental design in the planning of syntheses* multivariate analysis of chemical and biological data* statistical validation 410 0$aMethods and principles in medicinal chemistry ;$vv. 2. 606 $aQSAR (Biochemistry) 606 $aDrugs$xDesign 615 0$aQSAR (Biochemistry) 615 0$aDrugs$xDesign. 676 $a547.13 676 $a615/.1901 701 $aWaterbeemd$b Han van de$0860600 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910830975303321 996 $aChemometric methods in molecular design$92181934 997 $aUNINA