QSPR QSAR studies by molecular descriptors:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Huntington, NY
Nova Science Publ.
2001
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | VIII, 438 S. Ill., graph. Darst. |
| ISBN: | 1560728590 |
Internformat
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| 245 | 1 | 0 | |a QSPR QSAR studies by molecular descriptors |c Mircea V. Diudea ed. |
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Datensatz im Suchindex
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| adam_text | -259 QSPR/QSAR STUDIES BY MOLECULAR DESCRIPTORS MLRCEA V. DLUDEA EDITOR
NOVA SCIENCE PUBLISHERS, INC. HUNTINGTON, NEW YORK CONTENTS CHAPTER 1: A
PERSONAL VIEW ABOUT TOPOLOGICAL INDICES FOR QSAR/QSPR 1 ALEXANDRA T.
BALABAN 1. A PERSONAL INTRODUCTORY NOTE 1 2. LOCAL VERTEX INVARIANTS AND
TOPOLOGICAL INDICES: BRIEF OVERVIEW 3 3. FIRST-GENERATION TOPOLOGICAL
INDICES 5 4. SECOND-GENERATION TOPOLOGICAL INDICES 7 5. THIRD-GENERATION
TOPOLOGICAL INDICES 11 6. FOURTH-GENERATION TOPOLOGICAL INDICES 12 7.
TOPOLOGICAL INDICES: INTERCORRELATIONS AND PHYSICAL MEANING 13 8.
TOPOLOGICAL INDICES IN QSPR STUDIES 13 9. TOPOLOGICAL INDICES IN
BIOLOGICAL AND ENVIRONMENTAL QSAR STUDIES 15 10. A CASE STUDY OF A
RECENT QSAR FOR IMMUNOSUPPRESSIVE PEPTIDES 15 11. THE FUTURE OF
TOPOLOGICAL INDICES: A PERSONAL OPINION 16 12. REFERENCES 17 CHAPTER 2:
WIENER-TYPE GRAPH INVARIANTS 31 ISTVAN LUKOVITS 1. INTRODUCTION 31 2.
WIENER-TYPE INDICES 33 3. ON THE NUMERICAL VALUES OF WIENER-TYPE
INVARIANTS 35 4. STRUCTURE-PROPERTY RELATIONSHIPS 36 5.
REFERENCES...... ! 36 CHAPTER 3: ON CALCULATION OF MOLECULAR DESCRIPTORS
BASED ON VARIOUS GRAPHICAL BOND ORDERS 39 DEJAN PLAVSIC AND ANTE GRAOVAC
1. INTRODUCTION 39 2. MOLECULAR DESCRIPTORS X /X : 40 3. DEFINITIONS 41
4. EXPLICIT FORMULAE FOR CALCULATION OF MOLECULAR DESCRIPTORS X /X 42 5.
CONCLUDING REMARKS 59 6. ACKNOWLEDGMENTS 59 7. REFERENCES 59 VI MIRCEA
V. DIUDEA CHAPTER 4: MODELING THE SOLUBILITY OF ALIPHATIC ALCOHOLS IN
WATER. GRAPH CONNECTIVITY INDICES VERSUS LINE GRAPH CONNECTIVITY INDICES
. 63 SONJA NIKOLIC, NENAD TRINAJSTIC, DRAGAN ANTIC, DRAGO BESLO AND
SUBHASH C. BASAK 1. INTRODUCTION 63 2. MODIFIED VALENCE VERTEX- AND
EDGE-CONNECTIVITY INDICES 66 3. COMPARISON BETWEEN THE
STRUCTURE-SOLUBILITY MODELS 71 4. CONCLUDING REMARKS 77 5.
ACKNOWLEDGEMENTS 78 6. REFERENCES 78 CHAPTER 5: QSPR/QSAR BY GRAPH
THEORETICAL DESCRIPTORS BEYOND THE FRONTIERS 83 ERNESTO ESTRADA AND
ENRIQUE MOLINA 1. INTRODUCTION 83 2. ON THE NATURE OF CHEMICAL
INTERACTIONS 84 3. TOPOLOGICAL, TOPOGRAPHIC AND QUANTUM CHEMICAL
DESCRIPTORS 85 4. THE MODEST/TOSS-MODE COMPUTER SYSTEMS 88 5.
APPLICATIONS TO QSPR/QSAR STUDIES 90 6. CONCLUSIONS AND FUTURE OUTLOOK
102 7. ACKNOWLEDGEMENT 103 8. REFERENCES 104 CHAPTER 6: THE CONCEPT OF
GRAPH MASS IN MOLECULAR GRAPH THEORY, A CASE IN DATA REDUCTION ANALYSIS
109 LIONELLO POGLIANI 1. INTRODUCTION 109 2. METHOD ILL 3. RESULTS AND
DISCUSSION 113 4. CONCLUSION 142 5. ACKNOWLEDGEMENTS 143 6. REFERENCES
143 CHAPTER 7: EIGENVALUES AS MOLECULAR DESCRIPTORS 147 MILAN RANDIC,
MARJAN VRACKO AND MARJANA NOVIC 1. INTRODUCTION 147 2. ADJACENCY MATRIX
AND ITS EIGENVALUES 149 3. THE EARLY BRANCHING INDEX 155 4. GRAPH
MATRICES 157 5. PATH MATRICES ~ BRANCHING REVISITED 163 6. D/D MATRICES
169 7. ON THE INTERPETATION OF MOLECULAR DESCRIPTORS 172 8. LEADING
EIGENVALUE OF D/D MATRICES -- FOLDING 175 9. CHARACTERIZATION OF FOLDED
PROTEINS 181 10. THE LEADING EIGENVALUE OF LINE ADJACENCY MATRIX -
FLEXIBILITY 183 11. ON CHARACTERIZATION OF DNA 188 12. EIGENVALUES--ALL
..192 CONTENTS VII 13. EIGENVALUE SUMS 198 14. REFERENCES 203 CHAPTER 8:
NEW NEURAL NETWORKS FOR STRUCTURE-PROPERTY MODELS 213 OVIDIU IVANCIUC 1.
INTRODUCTION 213 2. THE BASKIN, PALYULIN, ZEFIROV NEURAL DEVICE 215
3.CHEMNET 221 4.MOLNET 224 5. CONCLUSIONS 229 6. REFERENCES 230 CHAPTER
9: 3D QSAR MODELS 233 OVIDIU IVANCIUC 1. INTRODUCTION 233 2. MASS
DISTRIBUTION DESCRIPTORS 235 -3. GEOMETRIC DESCRIPTORS FROM
INFORMATION-THEORY OPERATORS 236 4. TOPOLOGICAL ELECTRONIC INDEX 242 5.
CHARGED PARTIAL SURFACE AREA DESCRIPTORS 242 6. TLSER -THEORETICAL
LINEAR SOLVATION ENERGY RELATIONSHIP 247 7. QUANTUM SUBSTITUENT
PARAMETERS 248 8. FRONTIER INDICES FOR GROUPS OF ATOMS 249 9. GIPF -
GENERAL INTERACTION PROPERTIES FUNCTION 249 10. COMFA- COMPARATIVE
MOLECULAR FIELD ANALYSIS 251 11. SOMFA - SELF-ORGANIZING MOLECULAR FIELD
ANALYSIS 253 12. RSM - RECEPTOR SURFACE MODEL 254 13. MOLREF - MOLECULAR
REFERENCE 259 14. MOLECULAR SIMILARITY INDICES 260 15. MIMIC..:.; 262
16. SUPERMOLECULE SIMILARITY DESCRIPTORS 265 17. MLP - MOLECULAR
LIPOPHILIC POTENTIAL 267 18. HINT - HYDROPATHIC INTERACTIONS 269 19.
MOLECULAR SURFACE LIPOPHILICITY 270 20. HMLP - HEURISTIC MOLECULAR
LIPOPHILICITY POTENTIAL 271 21. CONCLUSIONS . 272 22. REFERENCES 273
CHAPTER 10: VAN DERWAALS MOLECULAR DESCRIPTORS. MINIMAL STERIC
DIFFERENCE 281 DAN CIUBOTARIU, VALENTIN GOGONEA AND MIHAI MEDELEANU 1.
INTRODUCTION 281 2. THE NATURE OF STERIC EFFECTS 286 3. REQUIREMENTS
FORA STERIC PARAMETER IN CORRELATION ANALYSIS 289 4. TAFT PARAMETER AND
STATISTICAL ANALYSIS OF SUCH TYPES OF STERIC DESCRIPTORS 291 5. VAN DER
WAALS MOLECULAR PARAMETERS 300 6. PREDICTION OF OCTANOL/WATER PARTITION
COEFFICIENTS FROM FIRST PRINCIPLES 316 7. MOLECULAR DESCRIPTORS OBTAINED
BY OVERLAPPING METHODS 319 8. ACKNOWLEDGEMENTS 355 9. REFERENCES 355
VIII MIRCEA V. DIUDEA CHAPTER 11: TI-MTD MODEL. APPLICATIONS IN
MOLECULAR DESIGN 363 OVIDIU M. MINAILIUC AND MIRCEA V. DIUDEA 1.
INTRODUCTION 363 2. TI-MTD MODEL 364 3. LINE GRAPHS 366 4.
HYPERMOLECULE: ALIGNMENT RULE 370 5.PARAMETRIZATIONOFTI-MTD 372 6.
APPLICATIONS OF TI-MTD MODEL IN QSAR AND MOLECULAR DESIGN 376 7.
CONCLUSIONS 385 8. REFERENCES 385 CHAPTER 12: COMPHARM -AUTOMATED
COMPARATIVE ANALYSIS OF PHARMACOPHORIC PATTERNS AND DERIVED QSAR
APPROACHES, NOVEL TOOLS IN HIGH-THROUGHPUT DRUG DISCOVERY, A
PROOF-OF-CONCEPT STUDY APPLIED TO FARNESYL PROTEIN TRANSFERASE INHIBITOR
DESIGN 389 DRAGOS HORVATH 1. A GENERAL INTRODUCTION TO THE COMFA
METHODOLOGY 389 2. METHODS 393 3. RESULTS & DISCUSSIONS 409 4.
CONCLUSIONS 428 5. REFERENCES 429 INDEX 435
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| indexdate | 2024-07-09T18:51:26Z |
| institution | BVB |
| isbn | 1560728590 |
| language | English |
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| physical | VIII, 438 S. Ill., graph. Darst. |
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| spelling | QSPR QSAR studies by molecular descriptors Mircea V. Diudea ed. Huntington, NY Nova Science Publ. 2001 VIII, 438 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Drug Design Drugs Design Models, Chemical QSAR (Biochemistry) Quantitative Structure-Activity Relationship QSAR (DE-588)4205429-1 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content QSAR (DE-588)4205429-1 s DE-604 Diudea, Mircea V. Sonstige oth GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009403296&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | QSPR QSAR studies by molecular descriptors Drug Design Drugs Design Models, Chemical QSAR (Biochemistry) Quantitative Structure-Activity Relationship QSAR (DE-588)4205429-1 gnd |
| subject_GND | (DE-588)4205429-1 (DE-588)4143413-4 |
| title | QSPR QSAR studies by molecular descriptors |
| title_auth | QSPR QSAR studies by molecular descriptors |
| title_exact_search | QSPR QSAR studies by molecular descriptors |
| title_full | QSPR QSAR studies by molecular descriptors Mircea V. Diudea ed. |
| title_fullStr | QSPR QSAR studies by molecular descriptors Mircea V. Diudea ed. |
| title_full_unstemmed | QSPR QSAR studies by molecular descriptors Mircea V. Diudea ed. |
| title_short | QSPR QSAR studies by molecular descriptors |
| title_sort | qspr qsar studies by molecular descriptors |
| topic | Drug Design Drugs Design Models, Chemical QSAR (Biochemistry) Quantitative Structure-Activity Relationship QSAR (DE-588)4205429-1 gnd |
| topic_facet | Drug Design Drugs Design Models, Chemical QSAR (Biochemistry) Quantitative Structure-Activity Relationship QSAR Aufsatzsammlung |
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