Molecular quantum similarity in QSAR and drug design:
Saved in:
| Format: | Book |
|---|---|
| Language: | English |
| Published: |
Berlin ; Heidelberg ; New York ; Barcelona ; Hong Kong ; London
Springer
2000
|
| Series: | Lecture notes in chemistry
73 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XII, 123 S. |
| ISBN: | 3540675817 |
Staff View
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Record in the Search Index
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| adam_text | R. CARBO-DORCA D.ROBERT LL.AMAT X. GIRONES E. BESALU MOLECULAR QUANTUM
SIMILARITY IN QSAR AND DRUG DESIGN SPRINGER CONTENTS INTRODUCTION 1 1.1
ORIGINS AND EVOLUTION OF QSAR 2 1.2 MOLECULAR SIMILARITY IN QSAR 4 1.3
SCOPE AND CONTENTS OF THE BOOK 4 QUANTUM OBJECTS, DENSITY FUNCTIONS AND
QUANTUM SIMILARITY MEASURES 6 2.1 TAGGED SETS AND MOLECULAR DESCRIPTION
6 2.1.1 BOOLEAN TAGGED SETS 7 2.1.2 FUNCTIONAL TAGGED SETS 7 2.1.3
VECTOR SEMISPACES 8 2.2 DENSITY FUNCTIONS 8 2.3 QUANTUM OBJECTS 10 2.4
EXPECTATION VALUES IN QUANTUM MECHANICS 10 2.5 MOLECULAR QUANTUM
SIMILARITY 11 2.6 GENERAL DEFINITION OF MOLECULAR QUANTUM SIMILARITY
MEASURES (MQSM) 11 2.6.1 OVERLAP MQSM .-. 12 2.6.2 COULOMB MQSM 12 2.7
QUANTUM SELF-SIMILARITY MEASURES {. 13 2.8 MQSM AS DISCRETE MATRIX
REPRESENTATIONS OF THE QUANTUM OBJECTS. 13 2.9 MOLECULAR QUANTUM
SIMILARITY INDICES (MQSI) 14 2.9.1 THE CARB6 INDEX 15 2.10 THE ATOMIC
SHELL APPROXIMATION (ASA) 15 2.10.1 PROMOLECULAR ASA 16 2.10.2 ASA
PARAMETERS OPTIMIZATION PROCEDURE 17 2.10.3 EXAMPLE OF ASA FITTING:
ADJUSTMENT TO AB INITIO ATOMIC DENSITIES USING A 6-311G BASIS SET 17
2.10.4 DESCRIPTIVE CAPACITY OF ASA 18 2.11 THE MOLECULAR ALIGNMENT
PROBLEM 20 2.11.1 DEPENDENCE OF MQSM WITH THE RELATIVE ORIENTATION
BETWEEN TWO MOLECULES 21 2.11.2 MAXIMAL SIMILARITY SUPERPOSITION
ALGORITHM 21 VIII 7.3 STRUCTURE-PROPERTY RELATIONSHIPS IN NUCLEI 99
7.3.1 THE NUCLEAR DATA SET 99 7.3.2 THE BINDING ENERGY PER NUCLEON 99
7.3.3 THE-MASS EXCESS 103 7.4 LIMITATIONS OF THE APPROACH 108 REFERENCES
109
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| indexdate | 2024-07-09T18:40:07Z |
| institution | BVB |
| isbn | 3540675817 |
| language | English |
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| physical | XII, 123 S. |
| publishDate | 2000 |
| publishDateSearch | 2000 |
| publishDateSort | 2000 |
| publisher | Springer |
| record_format | marc |
| series | Lecture notes in chemistry |
| series2 | Lecture notes in chemistry |
| spelling | Molecular quantum similarity in QSAR and drug design R. Carbó-Dorca ... Berlin ; Heidelberg ; New York ; Barcelona ; Hong Kong ; London Springer 2000 XII, 123 S. txt rdacontent n rdamedia nc rdacarrier Lecture notes in chemistry 73 Arzneimitteldesign - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR (DE-588)4205429-1 gnd rswk-swf Arzneimitteldesign (DE-588)4278218-1 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Molekülstruktur (DE-588)4170383-2 gnd rswk-swf QSAR (DE-588)4205429-1 s Molekülstruktur (DE-588)4170383-2 s Quantenchemie (DE-588)4047979-1 s DE-604 Arzneimitteldesign (DE-588)4278218-1 s Carbó-Dorca, Ramon 1940- Sonstige (DE-588)122027825 oth Lecture notes in chemistry 73 (DE-604)BV000000216 73 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=008969287&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Molecular quantum similarity in QSAR and drug design Lecture notes in chemistry Arzneimitteldesign - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR (DE-588)4205429-1 gnd Arzneimitteldesign (DE-588)4278218-1 gnd Quantenchemie (DE-588)4047979-1 gnd Molekülstruktur (DE-588)4170383-2 gnd |
| subject_GND | (DE-588)4205429-1 (DE-588)4278218-1 (DE-588)4047979-1 (DE-588)4170383-2 |
| title | Molecular quantum similarity in QSAR and drug design |
| title_auth | Molecular quantum similarity in QSAR and drug design |
| title_exact_search | Molecular quantum similarity in QSAR and drug design |
| title_full | Molecular quantum similarity in QSAR and drug design R. Carbó-Dorca ... |
| title_fullStr | Molecular quantum similarity in QSAR and drug design R. Carbó-Dorca ... |
| title_full_unstemmed | Molecular quantum similarity in QSAR and drug design R. Carbó-Dorca ... |
| title_short | Molecular quantum similarity in QSAR and drug design |
| title_sort | molecular quantum similarity in qsar and drug design |
| topic | Arzneimitteldesign - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR (DE-588)4205429-1 gnd Arzneimitteldesign (DE-588)4278218-1 gnd Quantenchemie (DE-588)4047979-1 gnd Molekülstruktur (DE-588)4170383-2 gnd |
| topic_facet | Arzneimitteldesign - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR - Molekülstruktur - Ähnlichkeitstheorie - Quantenchemie QSAR Arzneimitteldesign Quantenchemie Molekülstruktur |
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