Quantitative approaches to drug design: proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982
Gespeichert in:
| Format: | Tagungsbericht Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Amsterdam u.a.
Elsevier
1983
|
| Schriftenreihe: | Pharmacochemistry library
6 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | X, 296 S. |
| ISBN: | 0444422005 |
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| adam_text | IMAGE 1
PHARMACOCHEMISTRY LIBRARY
EDITORS: W.TH. NAUTA AND R.F. REKKER
VOLUME 6
QUANTITATIVE
APPROACHES TO DRUG DESIGN PROCEEDINGS OF THE FOURTH EUROPEAN SYMPOSIUM
ON CHEMICAL STRUCTURE-BIOLOGICAL ACTIVITY: QUANTITATIVE APPROACHES, BATH
(U.K.), SEPTEMBER 6 - 9, 1982 EDITED BY
JOHN C. DEARDEN
SCHOOL OF PHARMACY, LIVERPOOL POLYTECHNIC, LIVERPOOL, U.K.
UNIVERSITATS- BIBLIOFHTK
ELSEVIER - AMSTERDAM - OXFORD - NEW YORK 1983
IMAGE 2
V
CONTENTS
J.C. DEARDEN
PREFACE IX
SECTION I - PARAMETERS AND MODELLING IN QSAR
R.D. CRAMER* BC(DEF) CORRELATION AS A MECHANISTIC PROBE IN BIOLOGICAL
SYSTEMS . .. 3 R. FRANKE* R. KIIHNE AND S. DOVE DEPENDENCE OF
HYDROPHOBICITY ON SOLVENT AND STRUCTURE 15
M. TICHY*AND V. TRCKA CONTRIBUTION OF QSAR ANALYSIS TO DATA
EXTRAPOLATION BETWEEN BIOLOGICAL OBJECTS 33
S.H. UNGER* PREDICTION OF NEW LEADS BY MULTIVARIATE TECHNIQUES 43
F. DARVAS* ACCEPTABLE AND OPTIMAL QSAR EQUATIONS - THE QUESTION OF
EQUIVALENCE OF THE QSAR MODELS 53
S. ALUNNI, S. CLEMENTI, U. EDLUND, D. JOHNELS, S. HELLBERG, M. SJOSTROM
AND S. WOLD I LULTIVARIATE DATA ANALYSIS OF SUBSTITUENT DESCRIPTORS 61
C. TOSI AND L. BARINO AN APPLICATION OF THE DONEGANI MOLECULAR MODELLING
SYSTEM TO C L O F I B R A T E - R E L A T ED DRUGS 63
D. BAWDEN COMPARISONS OF MULTIVARIATE DISPLAY TECHNIQUES FOR QSAR DATA
64
T. BULTSMA VOLUME MAPPING BY MEANS OF BLOCKS: A CORRELATION WITH E 65
M. CHARTON STERIC EFFECTS OF ALKYL GROUPS ON BIOACTIVITY: THE EXPANDED
ACTIVITY BRANCHING EQUATION 67
M. CHARTON THE ORGANISM AS A VARIABLE IN QSAR 69
J.H. COLLETT AND N.A. DICKINSON HYDROPHOBIC SUBSTITUENT PARAMETERS
DETERMINED FROM KINETIC DATA . . .. 71
R.F. REKKER THE POSITION OF REVERSED PHASE THIN LAYER CHROMATOGRAPHY
AMIDST SOLVENT PARTITIONING TECHNIQUES 73
A.B. ROY, C. RAYCHAUDHURY, J.J. GHOSH, S.K. RAY AND S.C. BASAK
INFORMATION-THEORETIC TOPOLOGICAL INDICES OF A MOLECULAR GRAPH AND THEIR
APPLICATIONS IN QSAR 75
F. SANZ, M. MARTIN, J. PEREZ, J. TURMO, A. MITJANA AND V. MORENO QSAR
STUDIES ON MONOAMINE OXIDASE (MAO) INHIBITORS AND SUBSTRATES, USING
QUANTUM CHEMICAL PROPERTIES 77
SECTION II - ENZYMES AND RECEPTORS
H. WEINSTEIN* R. OSMAN, S. TOPIOL AND C.A. VENANZI MOLECULAR
DETERMINANTS FOR BIOLOGICAL MECHANISMS: MODEL STUDIES OF INTERACTIONS IN
CARBOXYPEPTIDASE 81
G.C.K. ROBERTS* FLEXIBLE KEYS AND DEFORMABLE LOCKS: 1IGAND BINDING TO
DIHYDROFOLATE REDUCTASE 91
FOR AN EXPLANATION OF THE ASTERISKS, SEE THE PREFACE.
IMAGE 3
A.K. GHOSE AND G.M. CRIPPEN*
ESSENTIAL FEATURES OF THE DISTANCE GEOMETRY MODEL FOR THE INHIBITION OF
DIHYDROFOLATE REDUCTASE BY QUINAZOLINES 99 M.I. PAGE* THE ENERGETICS OF
DRUG-RECEPTOR INTERACTIONS 109
E.W. GILL, B.M. GOODALL AND P.J.B. HANCOCK SOME ACTIVE-SITE DIRECTED
INHIBITORS OF CARBONIC ANHYDRASE C 121 P. PRATESI, L. VILLA, V. FERRI,
C. DE MICHELI, M. DE AMICI , E. GRANA, C. SI 1IPO AND A. VITTORIA
TOPOLOGY OF MUSCARINIC RECEPTOR ATTACHMENT POINTS BY QSAR 123 H.J.
WYNNE, D. DE KASTE AND W. SOUDIJN MULTIVARIATE ANALYSIS OF OPIATE
RECEPTOR SELECTIVITY 125
SECTION III - MOLECULAR GRAPHICS AND CONFORMATIONAL STUDIES G.R.
MARSHALL* COMPUTER GRAPHICS AND RECEPTOR MODELLING 129
P.M. DEAN RECOGNITION MECHANISMS AT DRUG RECEPTORS 137
M. WISE, R.D. CRAMER, D. SMITH AND I. EXMAN PROGRESS IN THREE
DIMENSIONAL DRUG DESIGN: THE USE OF REAL TIME COLOUR GRAPHICS AND
COMPUTER POSTULATION OF BIOACTIVE MOLECULES IN DYLOMMS 145
N.H. ANDERSON, K.J. HERITAGE AND S.K. BRANCH CONFORMATIONAL STUDIES AND
QSARS IN TRIAZOLYL-KETONE HERBICIDES . . . .147 G. DIVE AND C.L. LAPIERE
MULTIVARIATE HYPOTHESIS TESTS IN QSAR OF ANTI-INFLAMMATORY DRUGS. . .
.148
D.A. UINKLER, P.R. ANDREWS, L. PIERRI, I.H. PITMAN AND I.D. RAE
CONFORMATIONAL ANALYSIS OF THE ERGOT ALKALOIDS ERGOTAMINE AND
ERGOTAMININE 150
SECTION IV - PHARMACOKINETICS AND RATE EFFECTS IN RELATION TO QSAR M.
ROWLAND* PHARMACOKINETICS - QSAR: DEFINITIONS, CONCEPTS AND MODELS 155
J.K. SEYDEL*
PHARNIACOKINETICS IN DRUG DESIGN 163
H. VAN DE WATERBEEMD* THE THEORETICAL BASIS FOR RELATIONSHIPS BETWEEN
DRUG TRANSPORT AND PARTITION COEFFICIENTS 183
V. PLISKA SYNTHETIC HORMONOGENS OF NEUROHYPOPHYSEAL HORMONES:
RELATIONSHIPS BETWEEN STRUCTURE AND PHARMACOKINETIC PARAMETERS 193
R.L L. SZYDLO, M.G. FORD, R. GREENWOOD AND D.W. SALT THE RELATIONSHIP
BETWEEN THE PHYSICOCHEMICAL PROPERTIES OF SUBSTITUTED BENZYL
CYCLOPROPANE-1-CARBOXYLATE ESTERS AND THEIR PHARMACOKINETIC,
PHARMACODYNAMIC AND TOXICOLOGICAL PARAMETERS 203 F.H.N. DE HAAN AND
A.C.A. JANSEN
THE INFLUENCES OF SYSTEM VARIATION ON TRANSPORT RATE CONSTANTS AND
TRANSPORT RATE PARAMETERS IN ORGANIC SOLVENT-WATER TWO-PHASE SYSTEMS.
.215 J.H. MAYER, S. HALL AND M. ROWLAND INFLUENCE OF STRUCTURE ON THE
RENAL CLEARANCE OF A SERIES OF 5-ETHYL-
5-ALKYLBARBITURIC ACIDS IN THE ISOLATED PERFUSED RAT KIDNEY PREPARATION
217
IMAGE 4
J.C. DEARDEN AND M.S. TOWNEND
DURATION OF ACTION OF DRUGS AS A FUNCTION OF 1 IPOPHI 1 ICITY 219
SECTION V - SERIES DESIGN FOR QSAR V. AUSTEL DESIGN OF TEST SERIES BY
COMBINED APPLICATION OF 2 FACTORIAL SCHEMES AND PATTERN RECOGNITION
TECHNIQUES 223
E.C. HERRMANN OPTIMAL SELECTION OF TEST SERIES IN DRUG DESIGN BY
MAXIMISATION OF THE INFORMATION CONTENT 231
G. KRAUSE, M. KLEPEL AND R. FRANKE RATIONAL STRUCTURE OPTIMISATION OF
FUNGICIDAL 2-ANI1INO-PYRIMIDINES: TWO-DIMENSIONAL MAPPING AND SERIES
DESIGN 233
K.-J. SCHAPER RATIONAL SELECTION OF DERIVATIVES FOR QSAR ANALYSIS 235
SECTION VI - QSAR IN PRACTICE C.R. GANELLIN* DYNAMIC-STRUCTURE-ACTIVITY
ANALYSIS EXEMPLIFIED WITH H^ RECEPTOR HISTAMINE ANTAGONISTS 239
J.K. SEYDEL , E.A. COATS, H.P. CORDES, M. RICHTER, M. WIESE AND V.M.
KULKARNI APPLICATION OF QSAR IN THE DEVELOPMENT OF MODEL BIOLOGICAL TEST
SYSTEMS: DIPHENYL SULPHONES :*:*.- CELL-FREE AND WHOLE CELL SYSTEMS.
. .253
J. BRADSHAW AND I.H. COATES QUANTITATIVE STRUCTURE-ACTIVITY
RELATIONSHIPS IN A SERIES OF *»+. ADRENOCEPTOR BLOCKERS 259
M. CHARTON AND B.I. CHARTON AMINO ACID PROPERTIES AND BIOACTIVITIES AS A
FUNCTION OF SIDE CHAIN STRUCTURE 260
S. HELLBERG, W.J. DUNN, J. GASTEIGER, M.G. HUTCHINGS AND S. WOLD A
MULTIVARIATE QSAR: THE ANAESTHETIC ACTIVITY AND TOXICITY OF HALOGENATED
ETHYL METHYL ETHERS 262
J. HERMENS THE USE OF QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN
TOXICITY STUDIES WITH AQUATIC ORGANISMS. CORRELATION OF TOXICITY OF
DIFFERENT CLASSES OF ORGANIC CHEMICALS WITH P O CT P K A ANCL CHEMICAL
REACTIVITY . .263
R.L. LIPNICK AND W.J. DUNN A MLAB STUDY OF AQUATIC STRUCTURE-TOXICITY
RELATIONSHIPS 265
M. KUCHAR AND V. REJHOLEC INTRAMOLECULAR INTERACTIONS AND 1IPOPHI1ICITY
267
J.W. MCFARLAND, B.W. DOMINY AND J.A. RETSEMA QSAR AND DRUG-RECEPTOR
INTERACTIONS IN THE DESIGN OF POTENT OLEANDOMYCIN DERIVATIVES 269
R.M. NICHOLSON AND J.C. DEARDEN CLASSIFICATION OF POTENCY AND GASTRIC
IRRITANCY OF SONE COMMERCIALLY AVAILABLE NON-STEROIDAL ANTI-INF1
ANNACORY DRUGS BY MEANS OF CHARGE DISTRIBUTION 271
D. NISATO, S. BOVERI , A. LAVEZZO, L. MANZONI , A. BIANCHETTI, C .
AUREGGI AND P. CARMINATI STRUCTURE-ACTIVITY RELATIONSHIPS IN A SERIES OF
POTENTIAL ANTI-H, NO AMIDES 2/3
IMAGE 5
VM
D.W. ROBERTS, D.L. WILLIAMS, K. JONES, A.W. JOHNSON AND B.F.J. GOODWIN
QSAR F OR SKIN S E N S I T I S A T I ON BY SIMPLE CHEMICALS 275
A.H. STEAD, A.C. MOFFAT AND L.A. KING QUANTITATIVE STRUCTURE-ACTIVITY
RELATIONSHIPS IN FORENSIC TOXICOLOGY. .277
K. VALKO AND F. DARVAS SELECTION OF GLC STATIONARY-PHASE PAIRS FOR
MEASURING LOG P 279
H.A. VERPLANKEN AND C.J. DE RANTER RELATIONSHIPS BETWEEN PHYSICOCHEMICAL
PARAMETERS AND ANTIMICROBIAL A C T I V I TY OF A SERIES OF
5-NITROIMIDAZOLES 280
P. WARDMAN FREE RADICALS AND QSARS: HYPOXIC CELL RADIOSENSITISERS FOR
RADIOTHERAPY 282
H. VAN DE WATERBEEMD, B. TESTA, P. JENNER AND CD. MARSDEN SAR OF
SUBSTITUTED BENZAMIDE DRUGS AND OTHER NEUROLEPTICS: A NEW TYPE OF
FUNCTION RELATING BIOLOGICAL DATA AND LIPOPHILICITY 284
M.L. DE WINTER SIGNIFICANT FRAGMENT MAPPING: LEAD GENERATION BY
SUBSTRUCTURAL ANALYSIS 286
R.C. YOUNG, M.J. GRAHAM AND M.L. ROANTREE DIPOLEMOMENT - ACTIVITY
RELATIONSHIPS IN A SERIES OF H^ RECEPTOR ANTAGONISTS 288
AUTHOR INDEX 289
SUBJECT INDEX 291
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| indexdate | 2024-07-09T15:13:05Z |
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| spelling | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 ed. by John C. Dearden Amsterdam u.a. Elsevier 1983 X, 296 S. txt rdacontent n rdamedia nc rdacarrier Pharmacochemistry library 6 Arzneimittelforschung (DE-588)4003120-2 gnd rswk-swf Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd rswk-swf Pharmakologie (DE-588)4045687-0 gnd rswk-swf Arzneimitteldesign (DE-588)4278218-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1982 Bath gnd-content Arzneimitteldesign (DE-588)4278218-1 s Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 s DE-604 Arzneimittelforschung (DE-588)4003120-2 s Pharmakologie (DE-588)4045687-0 s Dearden, John C. Sonstige oth European Symposium on Chemical Structure, Biological Activity, Quantitative Approaches 4 1982 Bath Sonstige (DE-588)806740-5 oth Pharmacochemistry library 6 (DE-604)BV001899371 6 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=000234545&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 Pharmacochemistry library Arzneimittelforschung (DE-588)4003120-2 gnd Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd Pharmakologie (DE-588)4045687-0 gnd Arzneimitteldesign (DE-588)4278218-1 gnd |
| subject_GND | (DE-588)4003120-2 (DE-588)4183784-8 (DE-588)4045687-0 (DE-588)4278218-1 (DE-588)1071861417 |
| title | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 |
| title_auth | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 |
| title_exact_search | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 |
| title_full | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 ed. by John C. Dearden |
| title_fullStr | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 ed. by John C. Dearden |
| title_full_unstemmed | Quantitative approaches to drug design proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 ed. by John C. Dearden |
| title_short | Quantitative approaches to drug design |
| title_sort | quantitative approaches to drug design proceedings of the 4 europ symposium on chemical structure biolog activity quantitative approaches bath u k sept 6 9 1982 |
| title_sub | proceedings of the 4. Europ. Symposium on Chemical Structure, Biolog. Activity: Quantitative Approaches, Bath (U.K.), Sept. 6 - 9, 1982 |
| topic | Arzneimittelforschung (DE-588)4003120-2 gnd Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd Pharmakologie (DE-588)4045687-0 gnd Arzneimitteldesign (DE-588)4278218-1 gnd |
| topic_facet | Arzneimittelforschung Struktur-Aktivitäts-Beziehung Pharmakologie Arzneimitteldesign Konferenzschrift 1982 Bath |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=000234545&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001899371 |
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