3D structure descriptors for biological activity

被引：0

作者：

Gasteiger, J ^{[1
]}

Handschuh, S ^{[1
]}

Hemmer, MC ^{[1
]}

Kleinöder, T ^{[1
]}

Schwab, CH ^{[1
]}

Teckentrup, A ^{[1
]}

Sadowski, J ^{[1
]}

Wagener, M ^{[1
]}

机构：

[1] BASF AG Drus Deisgn, D-67056 Ludwigshafen, Germany

来源：

MOLECULAR MODELING AND PREDICTION OF BIOACTIVITY | 2000年

关键词：

D O I：

暂无

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Novel ways of coding the structure of chemical compounds are presented and their use for correlating biological activity is explored. These structure codes take account of the three-dimensional arrangement of the atoms in a molecule, or consider molecular surface properties. These molecular representations have been studied with large datasets; various applications to biological activity studies and the definition of chemical diversity will be presented.

引用

页码：157 / 168

页数：12

共 26 条

[1] The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids
Anzali, S
Barnickel, G
Krug, M
Sadowski, J
Wagener, M
Gasteiger, J
Polanski, J
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1996, 10 (06) : 521 - 534
[2] ANZALI S, 1998, 3D QSAR DRUG DESIGN, V2, P273
[3] Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists
Bauknecht, H
Zell, A
Bayer, H
Levi, P
Wagener, M
Sadowski, J
Gasteiger, J
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (06): : 1205 - 1213
[4] A NOVEL PROCEDURE FOR THE SYNTHESIS OF LIBRARIES CONTAINING SMALL ORGANIC-MOLECULES
CARELL, T
WINTNER, EA
BASHIRHASHEMI, A
REBEK, J
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1994, 33 (20): : 2059 - 2061
[5] CARELL T, 1994, ANGEW CHEM INT EDIT, V106, P2162
[6] CARELL T, 1994, J ANGEW CHEM INT ED, V33, P2062
[7] MAPPING THE ELECTROSTATIC POTENTIAL OF MUSCARINIC AND NICOTINIC AGONISTS WITH ARTIFICIAL NEURAL NETWORKS
GASTEIGER, J
LI, XZ
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1994, 33 (06): : 643 - 646
[8] REPRESENTATION OF MOLECULAR ELECTROSTATIC POTENTIALS BY TOPOLOGICAL FEATURE MAPS
GASTEIGER, J
LI, XZ
RUDOLPH, C
SADOWSKI, J
ZUPAN, J
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (11) : 4608 - 4620
[9] NEURAL NETWORKS IN CHEMISTRY
GASTEIGER, J
ZUPAN, J
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1993, 32 (04): : 503 - 527
[10] CALCULATION OF THE CHARGE-DISTRIBUTION IN CONJUGATED SYSTEMS BY A QUANTIFICATION OF THE RESONANCE CONCEPT
GASTEIGER, J
SALLER, H
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1985, 24 (08): : 687 - 689

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