Chemometric methods in molecular design:
Saved in:
| Format: | Book |
|---|---|
| Language: | English |
| Published: |
Weinheim u.a.
VCH
1995
|
| Series: | Methods and principles in medicinal chemistry
2 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XIX, 359 S. graph. Darst. |
| ISBN: | 3527300449 |
Staff View
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| 245 | 1 | 0 | |a Chemometric methods in molecular design |c ed. by Han van de Waterbeemd |
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Record in the Search Index
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| adam_text | CHEMOMETRIC METHODS IN MOLECULAR DESIGN EDITED BY HAN VAN DE WATERBEEMD
WEINHEIM * NEW YORK BASEL * CAMBRIDGE * TOKYO CONTENTS PREFACE V A
PERSONAL FOREWORD VII H. VAN DE WATERBEEMD 1 INTRODUCTION L H. VAN DE
WATERBEEMD 1.1 QUANTITATIVE MOLECULAR DESIGN 2 1.2 CHEMOMETRICS 3 1.3
THE HANSCH APPROACH 5 1.4 MODERN CHEMOMETRIC APPROACHES IN MOLECULAR
DESIGN 1.5 SOFTWARE 8 1.5.1 GENERAL STATISTICAL PACKAGES 8 1.5.2
SPECIALIZED SOFTWARE FOR SPC STUDIES 9 REFERENCES 10 2 MOLECULAR
CONCEPTS 15 2.1 REPRESENTATIONS OF MOLECULES 15 P. C. JURS, S. L. DIXON
AND L. M. EGOLF 2.1.1 INTRODUCTION 16 2.1.2 SUBSTITUENT CONSTANTS 17
2.1.2.1 ELECTRONIC SUBSTITUENT CONSTANTS 17 2.1.2.2 THE HYDROPHOBIC
SUBSTITUENT CONSTANT, N 21 2.1.2.3 PARTITION COEFFICIENT - LOG P 21
2.1.2.4 STERIC SUBSTITUENT CONSTANTS 23 2.1.3 WHOLE MOLECULE
REPRESENTATIONS 25 2.1.3.1 TOPOLOGICAL DESCRIPTIONS 25 2.1.3.2
ELECTRONIC WHOLE MOLECULE DESCRIPTORS 31 2.1.3.3 GEOMETRIC DESCRIPTORS
33 REFERENCES 35 2.2 ATOM-LEVEL DESCRIPTORS FOR QSAR ANALYZES 3 9 L. B.
KIER 2.2.1 INTRODUCTION 39 2.2.2 AN ATOM-LEVEL DESCRIPTION OF STRUCTURE
40 XIV CONTENTS 2.2.2.1 THE FIELD 40 2.2.2.2 THE INTRINSIC STATE OF AN
ATOM 41 2.2.2.3 THE FIELD EFFECT ON EACH ATOM 43 2.2.3 STRATEGIES FOR
USE OF E-STATE INDICES 44 2.2.4 EXAMPLES OF E-STATE QSAR 44 2.2.4.1 MAO
INHIBITION WITH HYDRAZIDES 44 2.2.4.2 ADENOSINE A X INHIBITORS 45
2.2.4.3 ANESTHETIC CONCENTRATION OF HALOALKANES 45 2.2.4.4 ODOR
SENSITIVITY OF PYRAZINES 46 2.2.5 CONCLUSIONS 46 REFERENCES 47 3
EXPERIMENTAL DESIGN IN SYNTHESIS PLANNING AND STRUCTURE-PROPERTY
CORRELATIONS 49 3.1 EXPERIMENTAL DESIGN 49 V. AUSTEL 3.1.1 THE
IMPORTANCE OF EXPERIMENTAL DESIGN IN MEDICINAL CHEMISTRY 49 3.1.2
STRATEGY IN EXPERIMENTAL DESIGN 50 3.1.3 SELECTED METHODS FOR
EXPERIMENTAL DESIGN 51 3.1.3.1 METHODS FOR THE DIRECT OPTIMIZATION OF
LEAD COMPOUNDS 51 3.1.3.2 METHODS FOR THE SYSTEMATIC INVESTIGATION OF
PARAMETER SPACE 53 3.1.3.3 CHOICE OF MOLECULAR DESCRIPTORS 61 3.1.4
SUMMARY AND CONCLUSION 62 REFERENCES 62 3.2 APPLICATIONS OF STATISTICAL
EXPERIMENTAL DESIGN AND PLS MODELING IN QSAR 63 M. SJOSTROM AND L.
ERIKSSON 3.2.1 INTRODUCTION 63 3.2.2 A STRATEGY FOR QSAR DEVELOPMENT IN
DRUG DESIGN 64 3.2.2.1 FORMULATION OF CLASSES OF SIMILAR COMPOUNDS (STEP
1) 64 3.2.2.2 STRUCTURAL DESCRIPTION AND DEFINITION OF DESIGN VARIABLES
(STEP 2) 65 3.2.2.3 SELECTION OF THE TRAINING SET OF COMPOUNDS (STEP 3)
66 3.2.2.4 BIOLOGICAL TESTING (STEP 4) 67 3.2.2.5 QSAR DEVELOPMENT (STEP
5) 67 3.2.2.6 VALIDATION AND PREDICTIONS FOR NON-TESTED COMPOUNDS (STEP
6) 68 3.2.3 EXAMPLES OF DESIGN AND PLS MODELING 68 3.2.3.1 BRADYKININ
POTENTIATING PENTAPEPTIDES 69 3.2.3.2 DIPEPTIDES (INHIBITING THE
ANGIOTENSIN CONVERTING ENZYME) 73 3.2.3.3 DIPEPTIDES (BITTER TASTING) 76
3.2.3.4 MIMETICS 78 3.2.3.5 HALOALKANES 80 CONTENTS XV 3.2.3.6
DIBENZOFURANS 82 3.2.3.7 MONOSUBSTITUTED BENZENES 84 3.2.3.8 CORROSIVE
CARBOXYLIC ACIDS 86 3.2.4 DISCUSSION AND CONCLUSIONS 88 SOFTWARE USED 89
ACKNOWLEDGEMENTS 89 REFERENCES 90 3.3 TOTAL RESPONSE SURFACE
OPTIMIZATION 91 L. B. HALL 3.3.1 BACKGROUND 91 3.3.2 REPRESENTATION OF A
RESPONSE SURFACE 92 3.3.3 STRUCTURE DESCRIPTORS FROM CHEMICAL GRAPH
THEORY 94 3.3.4 EXAMPLES 95 3.3.4.1 NEUROTOXICITY OF FLUOROPHOSPHOROUS
COMPOUNDS 95 3.3.4.2 BIOCONCENTRATION OF CHLORINATED PHENYLS AND
BIPHENYLS 99 3.3.5 CONCLUSIONS 101 REFERENCES 102 3.4 DISJOINT PRINCIPLE
PROPERTIES OF ORGANIC SUBSTITUENTS 10 3 H. VAN DE WATERBEEMD, G.
CONSTANTINO, S. DEMENTI, G. CRUCIANO AND R. VALIGI 3.4.1 THE DESIGN OF
MOLECULAR DIVERSITY 104 3.4.1.1 COMBINATORIAL CHEMISTRY 104 3.4.1.2
STATISTICAL EXPERIMENTAL DESIGN 104 3.4.2 SUBSTITUENT DESCRIPTORS 104
3.4.2.1 PRINCIPAL PROPERTIES (PPS) 105 3.4.2.2 DISJOINT PRINCIPAL
PROPERTIES (DPPS) 107 3.4.2.3 SELECTION OF REPRESENTATIVE SUBSTITUENTS
107 3.4.3 AN EXAMPLE OF DPPS IN DESIGN AND ANALYSIS 109 3.4.4
CONCLUSIONS 110 REFERENCES 111 4 MULTIVARIATE DATA ANALYSIS OF CHEMICAL
AND BIOLOGICAL DATA 113 4.1 PRINCIPAL COMPONENT AND FACTOR ANALYSIS 113
R. FRANKE AND A. GRUSKA 4.1.1 INTRODUCTION 115 4.1.2 BASIC PRINCIPLES
116 4.1.2.1 PRINCIPAL COMPONENT ANALYSIS 116 4.1.2.2 FACTOR ANALYSIS 122
4.1.3 APPLICATIONS OF PRINCIPAL COMPONENT AND FACTOR ANALYSIS IN
MEDICINAL CHEMISTRY 124 XVI CONTENTS 4.1.3.1 DATA FROM PARALLEL
BIOLOGICAL TESTS 125 4.1.3.2 PHARMACOKINETIC DATA AND TIME SERIES 136
4.1.3.3 ANALYSIS OF QSAR DESCRIPTORS 141 REFERENCES 158 4.2 GRAPHICAL
ANALYSIS AS AN AID IN MEDICINAL CHEMISTRY 165 /. DEVILLERS AND D.
CHESSEL 4.2.1 INTRODUCTION 165 4.2.2 GRAPHICAL DISPLAYS 166 4.2.2.1
OVERALL STRATEGY 166 4.2.2.2 TECHNIQUES IN GRAPHICAL DESIGN 166 4.2.2.3
VISUAL PERCEPTION 167 4.2.2.4 SOFTWARE AVAILABILITY 168 4.2.3 THE KEY
ROLE OF GRAPHICS IN CO-STRUCTURE ANALYSIS 168 4.2.3.1 BACKGROUND 168
4.2.3.2 EXAMPLE: STRUCTURE-REACTIVITY RELATIONSHIPS FOR UNSATURATED
DIALDEHYDES 169 4.2.4 CONCLUSION 174 REFERENCES 176 4.3 SIMCA PATTERN
RECOGNITION AND CLASSIFICATION 179 W. J. DUNN AND S. WOLD 4.3.1
INTRODUCTION 180 4.3.2 SIMCA PATTERN RECOGNITION 181 4.3.3 STEPS IN
PATTERN RECOGNITION STUDY 183 4.3.4 ESTABLISHING THE TRAINING SETS 183
4.3.4.1 CONSIDERATION OF CONFORMATION AND ALIGNMENT OF FLEXIBLE
COMPOUNDS 183 4.3.4.2 NOVEL DESCRIPTORS FOR PEPTIDE QSAR 184 4.3.5
SYMMETRIC AND ASYMMETRIC DATA STRUCTURES 187 4.3.6 VARIABLE SELECTION
188 4.3.7 DETERMINING THE MODEL COMPLEXITY 188 4.3.8 DEVELOPING,
OPTIMIZING AND VALIDATING CLASSIFICATION RULES 189 4.3.9 DISCUSSION 192
REFERENCES 193 4.4 PLS FOR MULTIVARIATE LINEAR MODELING 195 S. WOLD
4.4.1 INTRODUCTION 196 4.4.2 OBJECTIVES AND DATA HOMOGENEITY 197 4.4.3
THE QSAR MODEL 200 4.4.3.1 THE CONCEPTUAL MODEL 200 4.4.3.2
TRANSFORMATION, SCALING AND CENTERING 201 4.4.3.3 THE PLS MODEL 202
CONTENTS XVII 4.4.3.4 INTERPRETATION OF THE PLS MODEL 203 4.4.3.5 THE
NUMBER OF PLS COMPONENTS, A 205 4.4.3.6 MODEL VALIDATION 206 4.4.3.7 PLS
ALGORITHMS 206 4.4.4 . THE FIRST PLS ANALYSIS OF THE AA DATA 206 4.4.4.1
SCORE PLOTS 207 4.4.4.2 PLS WEIGHTS W AND C 207 4.4.4.3 A COMPARISON OF
PLS WITH MULTIPLE LINEAR REGRESSION (MLR) 209 4.4.4.4 CONCLUSION OF THE
FIRST ANALYSIS 210 4.4.4.5 CONCLUSION OF THE SECOND ANALYSIS 211 4.4.5
SELECTION OF IMPORTANT VARIABLES 213 4.4.6 RESIDUALS 214 4.4.7
CONCLUSIONS 215 4.4.8 SUMMARY: HOW TO DEVELOP AND INTERPRET A PLS MODEL
216 4.4.9 CONCLUSIONS AND DISCUSSION 217 ACKNOWLEDGEMENTS 218 REFERENCES
218 4.5 SPECTRAL MAPPING OF DRUG TEST SPECIFICITIES 219 P. LEWI 4.5.1
ACTIVITY, POTENCY, SENSIBILITY AND SPECIFICITY 220 4.5.2 HISTORICAL
BACKGROUND 222 4.5.3 SPECTRAL MAP ANALYSIS 233 4.5.4 SPECTRAL MAP OF
NEUROLEPTICS 241 4.5.5 MATHEMATICAL DESCRIPTION OF SMA 245 4.5.6
DISCUSSION 249 ACKNOWLEDGEMENT 252 REFERENCES 252 4.6 DISPLAY OF
MULTIVARIATE DATA USING NON-LINEAR MAPPING 255 /. DEVILLERS 4.6.1 LINEAR
AND NON-LINEAR METHODS IN SAR AND QSAR STUDIES 255 4.6.2 NON-LINEAR
MAPPING ALGORITHMS 256 4.6.3 INTERPRETATION OF NON-LINEAR MAPS 257 4.6.4
DRAWBACKS AND LIMITATIONS 257 4.6.5 AN ILLUSTRATIVE EXAMPLE IN MEDICINAL
CHEMISTRY 259 4.6.6 SOFTWARE AVAILABILITY 261 4.6.7 CONCLUDING REMARKS
262 REFERENCES 262 4.7 THE USE OF CANONICAL CORRELATION ANALYSIS 265 M.
G. FORD AND D. W. SALT A.I A INTRODUCTION 266 4.7.2 FORMULATION OF THE
PROBLEM 266 XVIII CONTENTS 4.7.3 FEATURES OF CANONICAL CORRELATION
ANALYSIS (CCA) 268 4.7.3.1 PROCEDURE FOR CCA 268 4.7.3.2 CANONICAL
WEIGHTS AND CANONICAL LOADINGS 268 4.7.3.3 PROPORTION OF EXPLAINED
VARIANCE 269 4.7.3.4 REDUNDANCY COEFFICIENT 269 4.7.3.5 HYPOTHESIS
TESTING 270 4.7.4 THE APPLICATION OF CCA TO QSAR PROBLEMS 271 A.I A A
PHARMACOKINETICS OF PYRETHROID INSECTICIDES IN INSECTS 271 4.7.4.2 THE
RELATIONSHIP BETWEEN THE PHYSICO-CHEMICAL PROPERTIES OF PYRETHROIDS AND
PHARMACOKINETICS, PHARMACODYNAMICS AND TOXICITY 273 4.7.4.3 VARIABLE
DELETION PROCEDURES AND CCA 275 A.I.A.A MAPPING THE TOXICOLOGICAL AND
PHYSICO-CHEMICAL HYPERSPACES 278 4.7.5 USEFUL FEATURES OF CCA FOR THE
DESIGN OF BIOLOGICALLY ACTIVE COMPOUNDS 280 4.7.6 PREDICTING
BIOLOGICAL ACTIVITY 281 4.7.7 THE ADVANTAGES AND DISADVANTAGES OF USING
CCA IN QSAR STUDIES 281 REFERENCES 282 4.8 DISCRIMINANT ANALYSIS FOR
ACTIVITY PREDICTION 283 H. VAN DE WATERBEEMD 4.8.1 THEORETICAL
BACKGROUND 283 4.8.2 DESCRIPTOR SELECTION 286 4.8.3 CHANCE CORRELATIONS
WITH DISCRIMINANT ANALYSIS 286 4.8.4 VALIDATION 287 4.8.5 EXAMPLES 287
4.8.5.1 MODE OF ACTION OF PYRIMIDINE FOLIC ACID ANTAGONISTS 287 4.8.5.2
ANTIULCER BENZOGUANAMINES 289 4.8.5.3 CALMODULIN INHIBITORS 289 4.8.5.4
MAO INHIBITORS 290 4.8.6 CONCLUSIONS 291 REFERENCES 292 4.9 CLUSTER
SIGNIFICANCE ANALYSIS 295 /. W. MCFARLAND AND D. J. GANS 4.9.1
INTRODUCTION 295 4.9.2 THEORETICAL BACKGROUND TO CSA 296 4.9.2.1
PARAMETER FOCUSING 296 4.9.2.2 A GRAPHICAL EXPLANATION 297 4.9.2.3
CALCULATIONS 297 4.9.2.4 CHOOSING AMONG SETS OF PARAMETERS (SEQUENTIAL
CSA) 298 4.9.3 PRACTICAL CONSIDERATIONS 299 4.9.3.1 SOFTWARE
AVAILABILITY 299 4.9.3.2 DIVIDING THE DEPENDENT VARIABLES INTO TWO
CATEGORIES 300 CONTENTS XIX 4.9.4 EXAMPLES 301 4.9.4.1 CSA1: THE
HYPOTHETICAL EXAMPLE 301 4.9.4.2 CSA2: INHIBITION OF TETRACYCLINE EFFLUX
ANTIPORT PROTEIN 302 4.9.4.3 SEQUENTIAL CSA: SULFAMATE SWEETENING AGENTS
305 4.9.4.4 LITERATURE EXAMPLES 306 REFERENCES 307 5 STATISTICAL
VALIDATION OF QSAR RESULTS 309 5.1 VALIDATION TOOLS 309 S. WOLD AND L.
ERIKSSON 5.1.1 INTRODUCTION 309 5.1.2 EXAMPLES 310 5.1.3 FOUR TOOLS FOR
MODEL VALIDATION 311 5.1.3.1 TOOL 1: RANDOMIZATION OF THE RESPONSES INTO
AN ARRAY OF REORDERED VARIABLES 311 5.1.3.2 TOOL 2: CROSS-VALIDATION 312
5.1.3.3 TOOL 3: SPLITTING OF PARENT DATA SET INTO TRAINING AND
VALIDATION SETS 313 5.1.3.4 TOOL 4: EXTERNAL VALIDATION USING A DESIGNED
VALIDATION SET 313 5.1.4 RESULTS 313 5.1.4.1 THE EPOXIDE EXAMPLE 314
5.1.4.2 THE HALOALKANE EXAMPLE 316 5.1.5 CONCLUDING REMARKS 317
REFERENCES 318 5.2 HOW TO CHOOSE THE PROPER STATISTICAL METHOD 319 S.
CLEMENTI AND S. WOLD 5.2.1 INTRODUCTION 320 5.2.2 PROBLEM FORMULATION
321 5.2.2.1 PARAMETER SELECTION 321 5.2.2.2 REGRESSION METHODS 322
5.2.2.3 MODEL EVALUATION 324 5.2.3 THE SIMCA PHILOSOPHY 325 5.2.3.1
FACTORIAL AND D-OPTIMAL DESIGNS IN PPS 326 5.2.3.2 VALIDATION AND
VARIABLE SELECTION 328 5.2.4 OTHER PLS CODES 331 5.2.5 3D QSAR 332 5.2.6
CONCLUSIONS 334 ACKNOWLEDGEMENTS 336 REFERENCES 336 INDEX 339
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| discipline | Chemie / Pharmazie Chemie Medizin |
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| id | DE-604.BV009935874 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:43:31Z |
| institution | BVB |
| isbn | 3527300449 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006583005 |
| oclc_num | 441592148 |
| open_access_boolean | |
| owner | DE-355 DE-BY-UBR DE-19 DE-BY-UBM DE-703 DE-91G DE-BY-TUM DE-20 |
| owner_facet | DE-355 DE-BY-UBR DE-19 DE-BY-UBM DE-703 DE-91G DE-BY-TUM DE-20 |
| physical | XIX, 359 S. graph. Darst. |
| publishDate | 1995 |
| publishDateSearch | 1995 |
| publishDateSort | 1995 |
| publisher | VCH |
| record_format | marc |
| series | Methods and principles in medicinal chemistry |
| series2 | Methods and principles in medicinal chemistry |
| spelling | Chemometric methods in molecular design ed. by Han van de Waterbeemd Weinheim u.a. VCH 1995 XIX, 359 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Methods and principles in medicinal chemistry 2 Datenanalyse (DE-588)4123037-1 gnd rswk-swf QSAR (DE-588)4205429-1 gnd rswk-swf Molekulardesign (DE-588)4265444-0 gnd rswk-swf Arzneimitteldesign (DE-588)4278218-1 gnd rswk-swf Chemometrie (DE-588)4299578-4 gnd rswk-swf Pharmazeutische Chemie (DE-588)4132158-3 gnd rswk-swf Arzneimitteldesign (DE-588)4278218-1 s Chemometrie (DE-588)4299578-4 s DE-604 QSAR (DE-588)4205429-1 s Datenanalyse (DE-588)4123037-1 s Pharmazeutische Chemie (DE-588)4132158-3 s Molekulardesign (DE-588)4265444-0 s Waterbeemd, Han van de 1954- Sonstige (DE-588)11443963X oth Methods and principles in medicinal chemistry 2 (DE-604)BV035418617 2 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006583005&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Chemometric methods in molecular design Methods and principles in medicinal chemistry Datenanalyse (DE-588)4123037-1 gnd QSAR (DE-588)4205429-1 gnd Molekulardesign (DE-588)4265444-0 gnd Arzneimitteldesign (DE-588)4278218-1 gnd Chemometrie (DE-588)4299578-4 gnd Pharmazeutische Chemie (DE-588)4132158-3 gnd |
| subject_GND | (DE-588)4123037-1 (DE-588)4205429-1 (DE-588)4265444-0 (DE-588)4278218-1 (DE-588)4299578-4 (DE-588)4132158-3 |
| title | Chemometric methods in molecular design |
| title_auth | Chemometric methods in molecular design |
| title_exact_search | Chemometric methods in molecular design |
| title_full | Chemometric methods in molecular design ed. by Han van de Waterbeemd |
| title_fullStr | Chemometric methods in molecular design ed. by Han van de Waterbeemd |
| title_full_unstemmed | Chemometric methods in molecular design ed. by Han van de Waterbeemd |
| title_short | Chemometric methods in molecular design |
| title_sort | chemometric methods in molecular design |
| topic | Datenanalyse (DE-588)4123037-1 gnd QSAR (DE-588)4205429-1 gnd Molekulardesign (DE-588)4265444-0 gnd Arzneimitteldesign (DE-588)4278218-1 gnd Chemometrie (DE-588)4299578-4 gnd Pharmazeutische Chemie (DE-588)4132158-3 gnd |
| topic_facet | Datenanalyse QSAR Molekulardesign Arzneimitteldesign Chemometrie Pharmazeutische Chemie |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006583005&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV035418617 |
| work_keys_str_mv | AT waterbeemdhanvande chemometricmethodsinmoleculardesign |