Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches Book

	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