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Chemoinformatics: a textbook

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Bibliographic Details
Format:	Book
Language:	English
Published:	Weinheim Wiley-VCH 2008
Edition:	1. repr.
Subjects:	Cheminformatics Chemie Information und Dokumentation Computational chemistry Lehrbuch
Online Access:	Inhaltsverzeichnis Inhaltsverzeichnis
Item Description:	Literaturangaben
Physical Description:	XXX, 649 S. Ill., graph. Darst.
ISBN:	9783527306817

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MARC


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adam_text	IMAGE 1 FOREWORD P. VII PREFACE P. XXV ADRESSES OF THE AUTHORS P. XXVII INTRODUCTION P. 1 THE DOMAIN OF CHEMISTRY P. 1 A CHEMIST S FUNDAMENTAL QUESTIONS P. 3 THE SCOPE OF CHEMOINFORMATICS P. 4 LEARNING IN CHEMOINFORMATICS P. 6 MAJOR TASKS P. 8 REPRESENTATION OF THE OBJECTS P. 8 DATA P. 9 LEARNING P. 9 HISTORY OF CHEMOINFORMATICS P. 9 STRUCTURE DATABASES P. 10 QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS P. 10 MOLECULAR MODELING P. 10 STRUCTURE ELUCIDATION P. 11 CHEMICAL REACTIONS AND SYNTHESIS DESIGN P. 11 THE SCOPE OF THIS BOOK P. 11 TEACHING CHEMOINFORMATICS P. 13 REPRESENTATION OF CHEMICAL COMPOUNDS P. 15 INTRODUCTION P. 15 CHEMICAL NOMENCLATURE P. 18 DEVELOPMENT OF CHEMICAL NOMENCLATURE P. 19 REPRESENTATION OF CHEMICAL ELEMENTS P. 19 REPRESENTATION OF THE EMPIRICAL FORMULAS OF (INORGANIC) COMPOUNDS P. 20 REPRESENTATION OF THE EMPIRICAL FORMULAS OF ORGANIC COMPOUNDS P. 20 SYSTEMATIC NOMENCLATURE OF INORGANIC AND ORGANIC COMPOUNDS P. 21 LINE NOTATIONS P. 23 WISWESSER LINE NOTATION P. 23 ROSDAL P. 25 THE SMILES CODING P. 26 SYBYL LINE NOTATION P. 27 CODING THE CONSTITUTION P. 30 GRAPH THEORY P. 31 MATRIX REPRESENTATIONS P. 34 CONNECTION TABLE P. 40 INPUT AND OUTPUT OF CHEMICAL STRUCTURES P. 42 STANDARD STRUCTURE EXCHANGE FORMATS P. 45 TUTORIAL: MOLFILES AND SDFILES P. 47 PROCESSING CONSTITUTIONAL INFORMATION P. 53 IMAGE 2 RING PERCEPTION P. 53 UNAMBIGUOUS AND UNIQUE REPRESENTATIONS P. 57 THE MORGAN ALGORITHM P. 59 BEYOND A CONNECTION TABLE P. 63 DEFICIENCIES IN REPRESENTING MOLECULAR STRUCTURES BY A CONNECTION TABLE P. 63 REPRESENTATION OF MOLECULAR STRUCTURES BY ELECTRON SYSTEMS P. 64 GENERATION OF RAMSES FROM A VB REPRESENTATION P. 69 SPECIAL NOTATIONS OF CHEMICAL STRUCTURES P. 70 MARKUSH STRUCTURES P. 70 FRAGMENT CODING P. 71 FINGERPRINTS P. 71 HASH CODES P. 72 REPRESENTATION OF STEREOCHEMISTRY P. 75 GENERAL CONCEPTS P. 75 REPRESENTATION OF CONFIGURATION ISOMERS AND MOLECULAR CHIRALITY P. 75 ORDERED LISTS P. 79 ROTATIONAL LISTS P. 80 PERMUTATION DESCRIPTORS P. 81 STEREOCHEMISTRY IN MOLFILE AND SMILES P. 82 TUTORIAL: HANDLING OF STEREOCHEMISTRY BY PERMUTATION GROUPS P. 85 REPRESENTATION OF 3D STRUCTURES P. 91 WALKING THROUGH THE HIERARCHY OF CHEMICAL STRUCTURE REPRESENTATION P. 91 REPRESENTATION OF 3D STRUCTURES P. 92 OBTAINING 3D STRUCTURES AND WHY THEY ARE NEEDED P. 94 AUTOMATIC 3D STRUCTURE GENERATION P. 96 OBTAINING AN ENSEMBLE OF CONFORMATIONS: WHAT IS CONFORMATIONAL ANALYSIS? P. 103 AUTOMATIC GENERATION OF ENSEMBLES OF CONFORMATIONS P. 105 TUTORIAL: 3D STRUCTURE CODES (PDB, STAR, CIF, MMCIF) P. 112 MOLECULAR SURFACES P. 124 VAN DER WAALS SURFACE P. 125 CONNOLLY SURFACE P. 126 SOLVENT-ACCESSIBLE SURFACE P. 127 SOLVENT-EXCLUDED SURFACE (SES) P. 128 ENZYME CAVITY SURFACE (UNION SURFACE) P. 128 ISOVALUE-BASED ELECTRON DENSITY SURFACE P. 129 EXPERIMENTALLY DETERMINED SURFACES P. 129 VISUALIZATION OF MOLECULAR MODELS P. 129 HISTORICAL REVIEW P. 130 STRUCTURE MODELS P. 131 MODELS OF BIOLOGICAL MACROMOLECULES P. 133 CRYSTALLOGRAPHIC MODELS P. 135 IMAGE 3 VISUALIZATION OF MOLECULAR PROPERTIES P. 135 TOOLS: CHEMICAL STRUCTURE DRAWING SOFTWARE - MOLECULE EDITORS AND VIEWERS P. 137 INTRODUCTION P. 137 MOLECULE EDITORS P. 138 MOLECULE VIEWERS P. 146 TOOLS: 3D STRUCTURE GENERATION ON THE WEB P. 157 REPRESENTATION OF CHEMICAL REACTIONS P. 169 INTRODUCTION P. 169 REACTION TYPES P. 172 REACTION CENTER P. 173 CHEMICAL REACTIVITY P. 176 PHYSICOCHEMICAL EFFECTS P. 176 SIMPLE APPROACHES TO QUANTIFYING CHEMICAL REACTIVITY P. 179 REACTION CLASSIFICATION P. 183 MODEL-DRIVEN APPROACHES P. 183 DATA-DRIVEN APPROACHES P. 191 STEREOCHEMISTRY OF REACTIONS P. 196 TUTORIAL: STEREOCHEMISTRY OF REACTIONS P. 197 THE DATA P. 203 INTRODUCTION P. 203 DATA, INFORMATION, KNOWLEDGE P. 203 THE DATA ACQUISITION PATHWAY P. 204 DATA ACQUISITION P. 206 WHY DOES THE QUALITY OF DATA MATTER? P. 206 DATA COMPLEXITY P. 207 EXPERIMENTAL DATA P. 208 DATA EXCHANGE P. 209 REAL-WORLD DATA AND THEIR POTENTIAL DRAWBACKS P. 211 DATA PRE-PROCESSING P. 213 MEAN-CENTERING, SCALING, AND AUTOSCALING P. 213 ADVANCED METHODS P. 215 VARIABLE SELECTION P. 217 OBJECT SELECTION P. 220 PREPARATION OF DATASETS FOR VALIDATION OF THE MODEL QUALITY P. 221 TRAINING AND TEST DATASETS P. 221 COMPILATION OF TEST SETS P. 222 DATABASES AND DATA SOURCES IN CHEMISTRY P. 227 INTRODUCTION P. 227 BASIC DATABASE THEORY P. 228 DATABASES IN THE INFORMATION SYSTEM P. 228 SEARCH ENGINE P. 230 IMAGE 4 ACCESS TO DATABASES P. 230 TYPES OF DATABASE SYSTEMS P. 232 CLASSIFICATION OF DATABASES P. 236 LITERATURE DATABASES P. 238 FACTUAL DATABASES P. 238 STRUCTURE DATABASES P. 240 REACTION DATABASES P. 240 LITERATURE DATABASES P. 241 CHEMICAL ABSTRACTS FILE P. 241 SCISEARCH P. 241 MEDLINE (MEDICAL LITERATURE, ANALYSIS, AND RETRIEVAL SYSTEM ONLINE) P. 241 TUTORIAL: USING THE CHEMICAL ABSTRACTS SYSTEM P. 242 ONLINE ACCESS P. 242 ACCESS TO CAS WITH SCIFINDER SCHOLAR 2002 P. 242 PROPERTY (NUMERIC) DATABASES P. 247 BEILSTEIN DATABASE P. 248 GMELIN P. 248 DETHERM P. 249 TUTORIAL: SEARCHING IN THE BEILSTEIN DATABASE P. 249 EXAMPLE 1: COMBINED STRUCTURE AND FACT RETRIEVAL P. 249 EXAMPLE 2: REACTION RETRIEVAL P. 254 SPECTROSCOPIC DATABASES P. 257 SPECINFO P. 258 CRYSTALLOGRAPHIC DATABASES P. 258 INORGANIC CRYSTAL STRUCTURE DATABASE (ICSD) P. 259 CAMBRIDGE STRUCTURAL DATABASE (CSD) P. 259 PROTEIN DATA BANK (PDB) P. 259 MOLECULAR BIOLOGY DATABASES P. 260 GENBANK (GENETIC SEQUENCE BANK) P. 260 EMBL P. 261 PIR (PROTEIN INFORMATION RESOURCE) P. 261 SWISS-PROT P. 261 CAS REGISTRY P. 261 STRUCTURE DATABASES P. 262 CAS REGISTRY P. 262 NATIONAL CANCER INSTITUTE (NCI) DATABASE P. 262 CHEMICAL REACTION DATABASES P. 263 CASREACT P. 263 CHEMINFORM RX P. 264 TUTORIAL: SEARCHING IN THE CHEMINFORM REACTION DATABASE P. 264 INTRODUCTION P. 264 IMAGE 5 EXAMPLE 1: REACTION RETRIEVAL P. 264 EXAMPLE 2: ADVANCED REACTION RETRIEVAL P. 266 CLASSIFYING REACTIONS ON A HIT LIST P. 267 PATENT DATABASES P. 268 INPADOC P. 269 WORLD PATENT INDEX (WPINDEX) P. 270 MARPAT P. 270 CHEMICAL INFORMATION ON THE INTERNET P. 270 TUTORIAL: SEARCHING THE INTERNET FOR CHEMICAL INFORMATION P. 271 TUTORIAL: SEARCHING ENVIRONMENTAL INFORMATION IN THE INTERNET P. 274 INTRODUCTION: DIFFICULTIES IN EXTRACTING SCIENTIFIC ENVIRONMENTAL INFORMATION FROM THE INTERNET P. 274 WAYS OF SEARCHING FOR ENVIRONMENTAL INFORMATION ON THE INTERNET P. 275 TOOLS: THE INTERNET (ONLINE DATABASES IN CHEMISTRY) P. 278 SEARCHING CHEMICAL STRUCTURES P. 291 INTRODUCTION P. 291 FULL STRUCTURE SEARCH P. 292 SUBSTRUCTURE SEARCH P. 296 BASIC IDEAS P. 296 BACKTRACKING ALGORITHM P. 298 OPTIMIZATION OF THE BACKTRACKING ALGORITHM P. 301 SCREENING P. 302 SIMILARITY SEARCH P. 303 SIMILARITY BASICS P. 303 SIMILARITY MEASURES P. 304 THE SIMILARITY SEARCH PROCESS P. 310 THREE-DIMENSIONAL STRUCTURE SEARCH METHODS P. 313 CALCULATION OF PHYSICAL AND CHEMICAL DATA P. 319 EMPIRICAL APPROACHES TO THE CALCULATION OF PROPERTIES P. 320 INTRODUCTION P. 320 ADDITIVITY OF ATOMIC CONTRIBUTIONS P. 321 ADDITIVITY OF BOND CONTRIBUTIONS P. 323 ADDITIVITY OF GROUP CONTRIBUTIONS P. 323 EFFECTS OF RINGS P. 325 DRUG-RECEPTOR BINDING ENERGIES P. 326 ATTENUATION MODELS P. 327 MOLECULAR MECHANICS P. 338 INTRODUCTION P. 338 NO FORCE FIELD CALCULATION WITHOUT ATOM TYPES P. 339 THE FUNCTIONAL FORM OF COMMON FORCE FIELDS P. 339 AVAILABLE FORCE FIELDS P. 349 MOLECULAR DYNAMICS P. 359 IMAGE 6 INTRODUCTION P. 359 THE CONTINUOUS MOVEMENT OF MOLECULES P. 359 METHODS P. 360 CONSTANT ENERGY, TEMPERATURE, OR PRESSURE? P. 366 LONG-RANGE FORCES P. 368 APPLICATION OF MOLECULAR DYNAMICS TECHNIQUES P. 369 QUANTUM MECHANICS P. 376 HUCKEL MOLECULAR ORBITAL THEORY P. 376 SEMI-EMPIRICAL MOLECULAR ORBITAL THEORY P. 381 AB INITIO MOLECULAR ORBITAL THEORY P. 384 DENSITY FUNCTIONAL THEORY P. 389 PROPERTIES FROM QUANTUM MECHANICAL CALCULATIONS P. 390 QUANTUM MECHANICAL TECHNIQUES FOR VERY LARGE MOLECULES P. 394 THE FUTURE OF QUANTUM MECHANICAL METHODS IN CHEMOINFORMATICS P. 395 CALCULATION OF STRUCTURE DESCRIPTORS P. 401 INTRODUCTION P. 401 DEFINITION OF THE TERM STRUCTURE DESCRIPTOR P. 403 CLASSIFICATION OF STRUCTURE DESCRIPTORS P. 403 STRUCTURE KEYS AND 1D FINGERPRINTS P. 403 DISTANCE AND SIMILARITY MEASURES P. 405 TOPOLOGICAL DESCRIPTORS P. 407 SOME FUNDAMENTALS OF GRAPH THEORY P. 407 THE ADJACENCY MATRIX P. 408 THE LAPLACIAN MATRIX P. 409 THE DISTANCE MATRIX P. 409 THE WIENER INDEX P. 410 THE RANDIC CONNECTIVITY INDEX P. 411 TOPOLOGICAL AUTOCORRELATION VECTORS P. 411 FEATURE TREES P. 411 FURTHER TOPOLOGICAL DESCRIPTORS P. 412 3D DESCRIPTORS P. 412 3D STRUCTURE GENERATION P. 412 3D AUTOCORRELATION P. 413 3D MOLECULE REPRESENTATION OF STRUCTURES BASED ON ELECTRON DIFFRACTION CODE (3D MORSE CODE) P. 415 RADIAL DISTRIBUTION FUNCTION CODE P. 415 CHIRALITY DESCRIPTORS P. 418 QUANTITATIVE DESCRIPTIONS OF CHIRALITY P. 418 CONTINUOUS CHIRALITY MEASURE (CCM) P. 418 CHIRALITY CODES P. 419 TUTORIAL: CONFORMATION-INDEPENDENT AND CONFORMATION-DEPENDENT CHIRALITY CODES P. 420 INTRODUCTION P. 420 IMAGE 7 CONFORMATION-INDEPENDENT CHIRALITY CODE (CICC) P. 420 CONFORMATION-DEPENDENT CHIRALITY CODE (CDCC) P. 423 FURTHER DESCRIPTORS P. 427 COMPARATIVE MOLECULAR FIELD ANALYSIS (COMFA) P. 428 BCUT DESCRIPTORS P. 428 4D-QSAR P. 429 HYBOT DESCRIPTORS P. 429 DESCRIPTORS THAT ARE NOT STRUCTURE-BASED P. 430 PROPERTIES OF STRUCTURE DESCRIPTORS P. 431 METHODS FOR DATA ANALYSIS P. 439 INTRODUCTION P. 439 MACHINE LEARNING TECHNIQUES P. 440 MACHINE LEARNING PROCESS P. 441 UNSUPERVISED LEARNING P. 441 SUPERVISED LEARNING P. 441 DECISION TREES P. 442 CHEMOMETRICS P. 442 MULTIVARIATE STATISTICS P. 443 CORRELATION P. 444 MULTIPLE LINEAR REGRESSION ANALYSIS (MLRA) P. 446 PRINCIPAL COMPONENT ANALYSIS (PCA) P. 446 PRINCIPAL COMPONENT REGRESSION (PCR) P. 448 PARTIAL LEAST SQUARES REGRESSION/PROJECTION TO LATENT STRUCTURES (PLS) P. 449 EXAMPLE: ION CONCENTRATIONS IN MINERAL WATERS P. 449 TOOLS: ELECTRONIC DATA ANALYSIS SERVICE (ELECTRAS) P. 449 NEURAL NETWORKS P. 452 MODELING THE BRAIN: BIOLOGICAL NEURONS VERSUS ARTIFICIAL NEURONS P. 452 NETWORKS P. 454 KOHONEN NETWORK P. 456 TUTORIAL: APPLICATION OF A KOHONEN NETWORK FOR THE CLASSIFICATION OF OLIVE OILS USING ELECTRAS P. 458 COUNTER-PROPAGATION NETWORK P. 459 TOOLS: SONNIA (SELF-ORGANIZING NEURAL NETWORK FOR INFORMATION ANALYSIS) P. 461 BACK-PROPAGATION NETWORK P. 462 TUTORIAL: NEURAL NETWORKS P. 463 TASKS FOR NEURAL NETWORKS AND SELECTION OF AN APPROPRIATE NEURAL NETWORK METHOD P. 464 FUZZY SETS AND FUZZY LOGIC P. 465 SOME CONCEPTS P. 465 APPLICATION OF FUZZY LOGIC IN CHEMISTRY P. 466 GENETIC ALGORITHMS P. 467 REPRESENTATION AND ENCODING OF CHROMOSOMES P. 468 INITIALIZATION OF INDIVIDUALS P. 468 IMAGE 8 FITNESS AND OBJECTIVE FUNCTION P. 469 SELECTION FUNCTIONS P. 469 GENETIC OPERATORS P. 470 TUTORIAL: SELECTION OF RELEVANT DESCRIPTORS IN A STRUCTURE-ACTIVITY STUDY P. 471 DATA MINING P. 472 CLASSIFICATION P. 473 CLUSTERING AND DETECTION OF SIMILARITIES P. 473 PREDICTION AND REGRESSION P. 473 ASSOCIATION P. 473 DETECTION OF DESCRIPTIONS P. 474 DATA MINING IN CHEMISTRY P. 474 VISUAL DATA MINING P. 474 ADVANTAGES OF VISUAL DATA MINING APPROACHES P. 475 INFORMATION VISUALIZATION TECHNIQUES P. 476 EXPERT SYSTEMS P. 478 ARCHITECTURE OF EXPERT SYSTEMS P. 478 TASKS OF EXPERT SYSTEMS P. 479 EXPERT SYSTEMS IN CHEMISTRY P. 480 APPLICATIONS P. 487 PREDICTION OF PROPERTIES OF COMPOUNDS P. 487 INTRODUCTION P. 487 LINEAR FREE ENERGY RELATIONSHIPS (LFER) P. 489 QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS (QSPR) P. 489 ESTIMATION OF OCTANOL/WATER PARTITION COEFFICIENT (LOG P[SUBSCRIPT OW]) P. 492 ESTIMATION OF AQUEOUS SOLUBILITY (LOG S) P. 495 PREDICTION OF THE TOXICITY OF COMPOUNDS P. 504 TUTORIAL: CLASSIFYING COMPOUNDS INTO DIFFERENT MODES OF ACTION P. 508 CONCLUSION AND FUTURE OUTLOOK P. 511 STRUCTURE-SPECTRA CORRELATIONS P. 515 INTRODUCTION P. 515 MOLECULAR DESCRIPTORS P. 516 [SUPERSCRIPT 13]C NMR SPECTRA P. 518 [SUPERSCRIPT 1]H NMR SPECTRA P. 520 INFRARED SPECTRA P. 529 MASS SPECTRA P. 534 COMPUTER-ASSISTED STRUCTURE ELUCIDATION P. 535 CHEMICAL REACTIONS AND SYNTHESIS DESIGN P. 542 THE PREDICTION OF CHEMICAL REACTIONS P. 542 COMPUTER-ASSISTED SYNTHESIS DESIGN P. 567 DRUG DESIGN P. 597 INTRODUCTION P. 597 IMAGE 9 SOME ECONOMIC CONSIDERATIONS AFFECTING DRUG DESIGN P. 598 DEFINITIONS OF SOME TERMS IN THE CONTEXT OF DRUG DESIGN P. 599 THE DRUG DISCOVERY PROCESS P. 600 FIELDS OF APPLICATION OF CHEMOINFORMATICS IN DRUG DESIGN P. 602 LIGAND- AND STRUCTURE-BASED DRUG DESIGN P. 605 APPLICATIONS P. 612 OUTLOOK--FUTURE PERSPECTIVES P. 616 FUTURE DIRECTIONS P. 619 APPENDIX P. 627 SOFTWARE DEVELOPMENT P. 627 PROGRAMMING LANGUAGES P. 627 OBJECT-ORIENTED PROGRAMMING P. 628 UNIVERSAL MODELING LANGUAGE (UML) P. 628 DESIGN PATTERNS P. 629 GRAPHICAL USER INTERFACE P. 629 SOURCE CODE DOCUMENTATION P. 629 VERSION CONTROL P. 630 MATHEMATICAL EXCURSION INTO MATRICES AND DETERMINANTS P. 632 MATHEMATICAL EXAMPLE P. 633 CHEMICAL EXAMPLE OF AN ATOM CONNECTIVITY MATRIX P. 633 INDEX P. 635 TABLE OF CONTENTS PROVIDED BY BLACKWELL S BOOK SERVICES AND R.R. BOWKER. USED WITH PERMISSION.
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subject_GND	(DE-588)4009816-3 (DE-588)4026901-2 (DE-588)4290091-8 (DE-588)4123623-3
title	Chemoinformatics a textbook
title_auth	Chemoinformatics a textbook
title_exact_search	Chemoinformatics a textbook
title_full	Chemoinformatics a textbook Johann Gasteiger ... (eds.)
title_fullStr	Chemoinformatics a textbook Johann Gasteiger ... (eds.)
title_full_unstemmed	Chemoinformatics a textbook Johann Gasteiger ... (eds.)
title_short	Chemoinformatics
title_sort	chemoinformatics a textbook
title_sub	a textbook
topic	Cheminformatics Chemie (DE-588)4009816-3 gnd Information und Dokumentation (DE-588)4026901-2 gnd Computational chemistry (DE-588)4290091-8 gnd
topic_facet	Cheminformatics Chemie Information und Dokumentation Computational chemistry Lehrbuch
url	http://www.gbv.de/dms/bowker/toc/9783527306817.pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=020351143&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
work_keys_str_mv	AT gasteigerjohann chemoinformaticsatextbook

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