Neural Networks in Chemistry and Drug design

J.Zupan_toc\r......Page 1
Contents\r......Page 13
Part 1: Basic Concepts......Page 21
01 Defining the Area\r......Page 22
02 Neuron\r......Page 28
03 Linking Neurons into Networks\r......Page 57
Part 2: One Layer Networks......Page 71
04 Hopfield Network\r......Page 72
05 Adaptive Bidirectional Associative Memory (ABAM)\r......Page 83
06 Kohonen Network\r......Page 95
Part 3: Multilayer Networks......Page 115
07 Counter-Propagation\r......Page 116
08 Back-Propagation of Errors......Page 137
Part 4: Applications\r......Page 167
09 \rGeneral Comments on Chemical A pplications......Page 168
10 Clustering of Multi-Component Analytical Data for Olive Oils\r......Page 185
11 The Reactivity of Chemical Bonds and the Classification of Chemical Reactions\r......Page 200
12 HPLC Optimization of Wine Analysis\r......Page 219
13 Quantitative Structure-Activity Relationships\r......Page 227
14 The Electrophilic Aromatic Substitution Reaction\r......Page 251
15 Modelling and Optimizing a Recipe for a Paint Coating\r......Page 261
16 Fault Detection and Process Control\r......Page 268
17 Secondary Structure of Proteins\r......Page 291
18 Infrared Spectrum-Structure Correlation\r......Page 299
19 Properties of Molecular Surfaces\r......Page 322
20 Libraries of Chemical Compounds\r......Page 342
21 R\representation of Chemical Structures......Page 352
22 Prospects of Neural Networks for Chemical Applications\r......Page 364
A\rppendices......Page 367
\rIndex......Page 372