Neural networks in QSAR and drug design:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
London [u.a.]
Acad. Press
1996
|
| Schriftenreihe: | Principles of QSAR and drug design
2 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | X, 284 S. Ill., graph. Darst. |
| ISBN: | 0122138155 |
Internformat
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| 245 | 1 | 0 | |a Neural networks in QSAR and drug design |c ed. by James Devillers |
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| 490 | 1 | |a Principles of QSAR and drug design |v 2 | |
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| 650 | 4 | |a Drug Design |v Congresses | |
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| 650 | 4 | |a Models, Molecular |v Congresses | |
| 650 | 4 | |a Neural Networks (Computer) |v Congresses | |
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Datensatz im Suchindex
| _version_ | 1804125729695203328 |
|---|---|
| adam_text | Contents
Contributors ix
Preface xi
1 Strengths and Weaknesses of the Backpropagation Neural
Network in QSAR and QSPR Studies 1
J. Devillers
Abstract 1
Introduction 1
Standard BNN Algorithm 3
Designing the Model 6
Selection of the Best BNN Model 15
Comparison of the Performances of a BNN Model with those Obtained
with other Approaches 18
Software Availability 20
Hybrid Systems with BNN 20
Conclusion 23
Annex: Artificial Neural Networks (ANNs) on Internet 24
References 24
2 AUTOLOGP Versus Neural Network Estimation of
n OctanolAVater Partition Coefficients 47
D. Domine, J. Devillers, and W. Karcher
Abstract 47
Introduction 47
Materials and Methods 49
Results and Discussion 53
Concluding Remarks 57
References 58
3 Use of a Backpropagation Neural Network and Autocorrelation
Descriptors for Predicting the Biodegradation of Organic
Chemicals 65
J. Devillers, D. Domine, and R.S. Boethling
Abstract 65
Introduction 65
Biodegradation Data 66
Molecular Descriptors 76
Statistics 78
Modeling Results 79
References 81
4 Structure Bell Pepper Odor Relationships for Pyrazines and
Pyridines Using Neural Networks 83
M. Chastrette and C. El Aidi
Abstract 83
Introduction 84
Materials and Methods 85
Results and Discussion 90
Conclusion 92
References 93
5 A Neural Structure Odor Threshold Model for Chemicals
of Environmental and Industrial Concern 97
J. Devillers, C. Guillon, and D. Domine
Abstract 97
Introduction 98
Materials and Methods 99
Results and Discussion 109
Concluding Remarks 114
References 115
6 Adaptive Resonance Theory Based Neural Networks Explored
for Pattern Recognition Analysis of QSAR Data 119
D. Wienke, D. Domine, L. Buydens, and J. Devillers
Abstract 119
Introduction 120
Neuro Physiological Basis of ART 121
Taxonomy and State of the Art 122
Theory of ART 2a and FuzzyART 124
Data Preprocessing by Complement Coding 128
Quantification or Qualification? 129
Case Study I: Classification of Rose Varieties from their
Headspace Analysis 130
Case Study II: Optimal Selection of Aliphatic Substituents 138
Conclusions 147
References 147
7 Multivariate Data Display Using Neural Networks 157
D.J. Livingstone
Abstract 157
Introduction 157
Methods 159
Results and Discussion 167
Conclusions 173
References 174
8 Quantitative Structure Activity Relationships of Nicotinic
Agonists 177
D.T. Manallack, T. Gallagher, and D.J. Livingstone
Abstract 177
Introduction 178
Methods 181
Results 188
Discussion 196
References 204
9 Evaluation of Molecular Surface Properties Using a Kohonen
Neural Network 209
S. Anzali, G. Barnickel, M. Krug, J. Sadowski, M. Wagener,
and J. Gasteiger
Abstract 209
Introduction 209
Materials and Methods 210
Kohonen Network 211
Template Approach 212
From a 3D Space to a 2D Map 213
Clustering of the Structures by an Investigation of their Maps 215
In Search of the Bioactive Conformation, the Best
Superposition, SAR 217
Conclusions 220
References 221
10 A New Nonlinear Neural Mapping Technique for Visual
Exploration of QSAR Data 223
D. Domine, D. Wienke, J. Devillers, and L. Buydens
Abstract 223
Introduction 223
Background 225
Case Study I: Analysis of Sensor Data 231
Case Study II: Optimal Test Series Design 237
Concluding Remarks 246
References 246
11 Combining Fuzzy Clustering and Neural Networks to Predict
Protein Structural Classes 255
G.M. Maggiora, C.T. Zhang, K.C. Chou, and D.W. Elrod
Abstract 255
Introduction 256
Methodology 257
Results and Discussion 266
Caveats and Conclusions 275
References 275
Index
281
A colour plate section appears between pages 212 213
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| illustrated | Illustrated |
| indexdate | 2024-07-09T18:06:11Z |
| institution | BVB |
| isbn | 0122138155 |
| language | English |
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| physical | X, 284 S. Ill., graph. Darst. |
| publishDate | 1996 |
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| series | Principles of QSAR and drug design |
| series2 | Principles of QSAR and drug design |
| spelling | Neural networks in QSAR and drug design ed. by James Devillers London [u.a.] Acad. Press 1996 X, 284 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Principles of QSAR and drug design 2 Bioquimica larpcal Farmacologia geral e farmacocinetica larpcal Neurofisiologia larpcal Drug Design Congresses Drugs Design Models, Molecular Congresses Neural Networks (Computer) Congresses Neural networks (Neurobiology) QSAR (Biochemistry) Structure-Activity Relationship Congresses Arzneimitteldesign (DE-588)4278218-1 gnd rswk-swf Neuronales Netz (DE-588)4226127-2 gnd rswk-swf QSAR (DE-588)4205429-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift gnd-content QSAR (DE-588)4205429-1 s Arzneimitteldesign (DE-588)4278218-1 s Neuronales Netz (DE-588)4226127-2 s DE-604 Devillers, James Sonstige oth Principles of QSAR and drug design 2 (DE-604)BV011115793 2 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007535721&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Neural networks in QSAR and drug design Principles of QSAR and drug design Bioquimica larpcal Farmacologia geral e farmacocinetica larpcal Neurofisiologia larpcal Drug Design Congresses Drugs Design Models, Molecular Congresses Neural Networks (Computer) Congresses Neural networks (Neurobiology) QSAR (Biochemistry) Structure-Activity Relationship Congresses Arzneimitteldesign (DE-588)4278218-1 gnd Neuronales Netz (DE-588)4226127-2 gnd QSAR (DE-588)4205429-1 gnd |
| subject_GND | (DE-588)4278218-1 (DE-588)4226127-2 (DE-588)4205429-1 (DE-588)1071861417 |
| title | Neural networks in QSAR and drug design |
| title_auth | Neural networks in QSAR and drug design |
| title_exact_search | Neural networks in QSAR and drug design |
| title_full | Neural networks in QSAR and drug design ed. by James Devillers |
| title_fullStr | Neural networks in QSAR and drug design ed. by James Devillers |
| title_full_unstemmed | Neural networks in QSAR and drug design ed. by James Devillers |
| title_short | Neural networks in QSAR and drug design |
| title_sort | neural networks in qsar and drug design |
| topic | Bioquimica larpcal Farmacologia geral e farmacocinetica larpcal Neurofisiologia larpcal Drug Design Congresses Drugs Design Models, Molecular Congresses Neural Networks (Computer) Congresses Neural networks (Neurobiology) QSAR (Biochemistry) Structure-Activity Relationship Congresses Arzneimitteldesign (DE-588)4278218-1 gnd Neuronales Netz (DE-588)4226127-2 gnd QSAR (DE-588)4205429-1 gnd |
| topic_facet | Bioquimica Farmacologia geral e farmacocinetica Neurofisiologia Drug Design Congresses Drugs Design Models, Molecular Congresses Neural Networks (Computer) Congresses Neural networks (Neurobiology) QSAR (Biochemistry) Structure-Activity Relationship Congresses Arzneimitteldesign Neuronales Netz QSAR Konferenzschrift |
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