Computer-assisted lead finding and optimization: current tools for medicinal chemistry
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | German |
| Veröffentlicht: |
Basel
Verl. Helvetica Chimica Acta [u.a.]
1997
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XII, 553 S. Ill., graph. Darst. |
| ISBN: | 3906390160 |
Internformat
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| 245 | 1 | 0 | |a Computer-assisted lead finding and optimization |b current tools for medicinal chemistry |c editors, Han van de Waterbeemd, Bernard Testa, Gerd Folkers |
| 264 | 1 | |a Basel |b Verl. Helvetica Chimica Acta [u.a.] |c 1997 | |
| 300 | |a XII, 553 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
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| 338 | |b nc |2 rdacarrier | ||
| 650 | 4 | |a Computer-aided design |v Congresses | |
| 650 | 4 | |a Drugs |x Design |x Computer simulation |v Congresses | |
| 650 | 4 | |a Drugs |x Structure-activity relationships |x Computer simulation |v Congresses | |
| 650 | 4 | |a Pharmaceutical chemistry |x Computer simulation |v Congresses | |
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Datensatz im Suchindex
| _version_ | 1827141407777751040 |
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| adam_text |
CONTENTS
Introduction. Medicinal Chemistry. The Challenges for the Future 1
PaulM. Vanhoutte
PARTI. CHEMOMETRICS
Chapter 1. A General View on Similarity and QSAR Studies 7
Hugo Kubinyi
Chapter 2. Prediction of Acute Mammalian Toxicity from
Molecular Structure for a Diverse Set of
Substituted Anilines Using Regression Analysis
and Computational Neural Networks 29
Stephen Roger Johnson and Peter C. Jurs*
Chapter 3. Modeling without Boundary Conditions: An
Issue in QSAR Validation 49
Alessandro Giuliani* and Romualdo Benigni
Chapter 4. INLR (Implicit Noo linear Latent variable
Regression).
II. Blockscaling of Expanded Terms with
QSAR Examples 65
Anders Berglund and Svante Wold
Chapter 5. MOLSURF a Generator of Chemical Descriptors
for QSAR 81
Per Sjdberg
Chapter 6. Kohonen Neural Network: A Novel Approach
to Search for Bioisosteric Groups 93
Soheila Anzali, Gerhard Barnickel, Michael Krug,
Markus Wagener and Johann Gasteiger
Chapter 7. Genetic Selection Test Series 107
James Devillers* and Daniel Domine
PART H. LEAD FINDING STRATEGIES
Chapter 8. Combinatorial Docking 123
Hans Joachim Bo'hm
Chapter 9. Quantification of Molecular Similarity and Its
Application to Combinatorial Chemistry 135
Richard A Lewis, Andrew C. Good and Stephen D.
Pickett
Chapter 10. Exploiting Molecular Diversity:
Pharmacophore Searching and Compound
Clustering 157
Vincent J. van Geerestein*, Hans Hamersma and
Steven P. van Helden
Chapter 11. On the Benefits of Attractive Pseudo Potentials
in a Genetic Algorithm Approach for Structure
Based Library Screening 179
Jochen Antel, Ingmar Reuter and Dietmar Schomburg
Chapter 12. Intelligent Combinatorial Libraries 189
Torbjorn Lundstedt, Sergio dementi, Gabriele
Cruciani, Manuel Pastor, Nouna Kettaneh, Per M.
Andersson, Anna Linusson, Michael Sjostrom, Svante
Wold* and Bo Norden
IX
Chapter 13. Molecular Dynamics Simulations As a Tool to
Investigate the Three Dimensional Diversity of
Peptide and Pseudopeptide Libraries 209
Gerard Grassy, Abdelaziz Yasri, Pierre Sans,
Anne Marie Armbruster, Roger Lahana and
Jean Luc Fauchere*
Chapter 14. CATALYST Pharmacophore Models and Their
Utility As Queries for Searching 3D Databases 223
Peter W. Sprague and Remy Hoffmann
Chapter 15. The Nature and Geometry of Intermolecular
Interactions: Combination of 3D Database
Information with Theoretical Tools 241
Jos P.M. Lommerse, Robin Taylor, Frank H. Allen
and Sarah L. Price
Chapter 16. Non supervised Neural Networks: A New
Classification Tool to Process Large Databases 253
Dmitri B. Kireev*, Frederic Ros, Philippe Bernard,
Jacques R. Chretien* and Natalia Rozhkova
PART m. COMPUTATIONAL APPROACHES IN DRUG
DISPOSITION
Chapter 17. Physicochemical Properties in Drug Metabolism
and Pharmacokinetics 265
Dennis A. Smith
Chapter 18. Experimental and Theoretical Predictions of
Intestinal Drug Absorption 277
Katrin Palm, Per Artursson and Kristina Luthman
Chapter 19. QSAR Approaches in Mutagenicity and
Carcinogenicity Estimation 291
Romualdo Benigni and Alessandro Giuliani
Chapter 20. Dealing with Metabolic Variability during Drug
Development 313
Luc P. Balant, Marianne Gex Fabry and Effie A.
Balant Gorgia
Chapter 21. Molecular Modelling of Cytochromes P450 333
David F.V. Lewis
Chapter 22. Relative Stabilities of Nitrenium Intermediates in
Carbazoles Mutagenic Series 355
Stephane Chemtob, Christiane Mercier*,
Veronique Andre and Pascal Gauduchon
Chapter 23. Hydrogen Bond Strength Estimation by Means
of the HYBOT Program Package 367
Oleg A. Raevsky
PART IV 3D QSAR AND MOLECULAR MODELLING
Chapter 24. Region Selection in 3D QSAR 379
Gabriele Cruciani*, Manuel Pastor and Sergio
dementi
Chapter 25. The FLEX Approach: An Alternative for
Receptor Ligand Docking and Computing
Crystal Conformations 397
Thomas Lengauer
XI
Chapter 26. Molecular Partial Similarity Using Surface
Volume Comparisons 421
Tim D.J. Perkins* and Philip M. Dean
Chapter 27. Multiple Field Alignment of Flexible Molecules 433
Michael Lipkin, David Salt, Watcyn Wynn and
Martyn Ford
Chapter 28. A Stereoselective Pharmacophoric Model of the
Serotonin Re uptake Site 443
Klaus Gundertofte, Klaus P. B0ges0 and Tommy
Liljefors
Chapter 29. 3D QSAR Analysis of the Binding of Triazine
Herbicides to a Monoclonal Antibody 461
Roger Lahana, Peter McWilliams, John Holland
and W. Graham Richards
Chapter 30. The Role of Water in Receptor Ligand
Interactions.
A 3D QSAR Approach 473
Manuel Pastor and Gabriele Cruciani*
Chapter 31. Modelling of the Interactions of Some Inhibitors
with the PGHS 1 by BIODOCK a Stochastic
Approach to the Automated Docking of Ligands
to Biomacromolecules 485
Alessandro Pedretti, Anna Maria Villa*, Luigi Villa
and Giulio Vistoli
Chapter 32. Development of a Genetic Algorithm Method
Especially Designed for the Comparison of
Molecular Models: Application to the Elucidation
of the Benzodiazepine Receptor Pharmacophore 497
Nathalie Meurice, Laurence Leherte, Daniel P.
Vercauteren, Jean Jacques Bourguignon and
Camille G. Wermuth
Chapter 33. Signal Transduction via G Protein Coupled
Receptors: Ternary Complexes As Secondary
Proton Pumps and GTP Synthases 511
Paul H.J. Nederkoorn and Henk Timmerman
Chapter 34. Complex Systems: On the Simulation of Nature
and the Nature of Simulation.
The Chaotic Hierarchy and Interactive New
Media Installations 527
Michael Klein
Author Index 543
Subject Index 545 |
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| callnumber-subject | RS - Pharmacy |
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| dewey-full | 615/.19 |
| dewey-hundreds | 600 - Technology (Applied sciences) |
| dewey-ones | 615 - Pharmacology and therapeutics |
| dewey-raw | 615/.19 |
| dewey-search | 615/.19 |
| dewey-sort | 3615 219 |
| dewey-tens | 610 - Medicine and health |
| discipline | Chemie / Pharmazie Medizin |
| format | Book |
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| spelling | Computer-assisted lead finding and optimization current tools for medicinal chemistry editors, Han van de Waterbeemd, Bernard Testa, Gerd Folkers Basel Verl. Helvetica Chimica Acta [u.a.] 1997 XII, 553 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Computer-aided design Congresses Drugs Design Computer simulation Congresses Drugs Structure-activity relationships Computer simulation Congresses Pharmaceutical chemistry Computer simulation Congresses Computerunterstütztes Verfahren (DE-588)4139030-1 gnd rswk-swf QSAR (DE-588)4205429-1 gnd rswk-swf Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd rswk-swf Molekulardesign (DE-588)4265444-0 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1996 Lausanne gnd-content Molekulardesign (DE-588)4265444-0 s Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 s DE-604 QSAR (DE-588)4205429-1 s Computerunterstütztes Verfahren (DE-588)4139030-1 s Waterbeemd, Han van de 1954- Sonstige (DE-588)11443963X oth Testa, Bernard Sonstige oth Folkers, Gerd 1953- Sonstige (DE-588)120208857 oth HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007590350&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Computer-assisted lead finding and optimization current tools for medicinal chemistry Computer-aided design Congresses Drugs Design Computer simulation Congresses Drugs Structure-activity relationships Computer simulation Congresses Pharmaceutical chemistry Computer simulation Congresses Computerunterstütztes Verfahren (DE-588)4139030-1 gnd QSAR (DE-588)4205429-1 gnd Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd Molekulardesign (DE-588)4265444-0 gnd |
| subject_GND | (DE-588)4139030-1 (DE-588)4205429-1 (DE-588)4183784-8 (DE-588)4265444-0 (DE-588)1071861417 |
| title | Computer-assisted lead finding and optimization current tools for medicinal chemistry |
| title_auth | Computer-assisted lead finding and optimization current tools for medicinal chemistry |
| title_exact_search | Computer-assisted lead finding and optimization current tools for medicinal chemistry |
| title_full | Computer-assisted lead finding and optimization current tools for medicinal chemistry editors, Han van de Waterbeemd, Bernard Testa, Gerd Folkers |
| title_fullStr | Computer-assisted lead finding and optimization current tools for medicinal chemistry editors, Han van de Waterbeemd, Bernard Testa, Gerd Folkers |
| title_full_unstemmed | Computer-assisted lead finding and optimization current tools for medicinal chemistry editors, Han van de Waterbeemd, Bernard Testa, Gerd Folkers |
| title_short | Computer-assisted lead finding and optimization |
| title_sort | computer assisted lead finding and optimization current tools for medicinal chemistry |
| title_sub | current tools for medicinal chemistry |
| topic | Computer-aided design Congresses Drugs Design Computer simulation Congresses Drugs Structure-activity relationships Computer simulation Congresses Pharmaceutical chemistry Computer simulation Congresses Computerunterstütztes Verfahren (DE-588)4139030-1 gnd QSAR (DE-588)4205429-1 gnd Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd Molekulardesign (DE-588)4265444-0 gnd |
| topic_facet | Computer-aided design Congresses Drugs Design Computer simulation Congresses Drugs Structure-activity relationships Computer simulation Congresses Pharmaceutical chemistry Computer simulation Congresses Computerunterstütztes Verfahren QSAR Struktur-Aktivitäts-Beziehung Molekulardesign Konferenzschrift 1996 Lausanne |
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