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Book Categories |
Preface | ||
Sect. A | Quantum Chemical Foundation | 1 |
Theoretical Foundation of Quantum Molecular Similarity | 3 | |
Molecular Similarity and Momentum Space | 31 | |
Molecular Similarity Measures for Assessing Reactivity | 57 | |
Electron Density Approximations for the Rapid Evaluation of Quantum Molecular Similarity Measures | 77 | |
Sect. B | Computational Methods | 87 |
General Suggestions and Applications of Quantum Molecular Similarity Measures from ab initio Fitted Electron Densities | 89 | |
Quantitative Measurement of Molecular Similarity Using Shape Descriptors | 113 | |
PROTEP: A Program for Graph-Theoretical Similarity Searching of the 3-D Structures in the Protein Data Bank | 123 | |
3D Molecular Similarity Modelling in Computational Drug Design | 141 | |
Application of Adaptive Mixture of Local Neural Networks in Chemistry. Prediction and Classification of Resonance and Inductive Effects of Substituents | 163 | |
Sect. C | Phenomenological Approaches | 175 |
A Proven Performer in the Similarity Stakes | 177 | |
Graph Theoretical Approach to Structural Changes in Chemistry | 203 | |
Detection of the Largest Patterns Common to a Set of Molecules, Using 2D Graphs and 3D Skeletons | 241 | |
A Proposal Toward the Identification of Substructure Electronic Similarity | 267 | |
Study of the Root Mean Square Deviations of Bond Lengths, Bond Angles and Torsional Angles as a Measure of Molecular Similarities | 291 | |
Molecular Similarity and LFER | 303 | |
Evaluation of Molecular Similarity Using Topological Fragment Spectra | 311 | |
Index | 317 |
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