Structural similarity measures for database searching

Inorganic Three-dimensional Structure Databases Molecular Docking and Structure-based Design Protein Data Bank (PDB) A Database of 3D Structural Information of Biological Macromolecules Structural Similarity Measures for Database Searching Structure and Substructure Searching Structure Databases Structure Representation Three-dimensional Structure Searching,... 

The most common use of structural and spectral data is in database systems (see Structural Similarity Measures for Database Searching). Here, a query spectrum obtained from a spectrometer is compared with the database spectra. The compounds with the most similar spectra are given as output. Usually, the database retrieval software also supplies a ranking of the hit list. The ranking corresponds to the similarity between the database spectrum and the experimental spectrum and is a measure of how reliable the structure proposal is. If the query spectrum is not in the database the system can still supply a ranking of the compounds of the database having the most similar spectra. 

Database search (see Structural Similarity Measures for Database Searching) and retrieval can be quite time consuming. An approach to the enhancement of the retrieval... 

Artificial Intelligence in Chemistry Chemometrics Multivariate View on Chemical Problems Fuzzy Methods in Chemistry Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry Neural Networks in Chemistry Quality Control, Data Analysis Structural Similarity Measures for Database Searching Structure and Substructure Searching Structure Determination by Computer-based Spectrum Interpretation Structure Generators Structure Representation. 

Circular Dichroism Electronic Computer Graphics and Molecular Modeling Electronic Laboratory Notebooks Electronic Publishing of Scientific Manuscripts Factual Information Databases Internet Molecular Models Visualization Object-oriented Programming Online Databases in Chemistry Standard Exchange Formats for Spectral Data Structural Similarity Measures for Database Searching. 

Combined Quantum Mechanical and Molecular Mechanical Potentials Hyperconjugation M0ller-Plesset Perturbation Theory Ifatural Bond Orbital Methods Rotational Barriers and Molecular Mechanics Corrections Rotational Barriers Ab Initio Computations Spectroscopy Computational Methods Structural Similarity Measures for Database Searching. 

Protein Design Concepts Protein Modeling Protein Structure Prediction in ID, 2D, and 3D Structural Similarity Measures for Database Searching Structure Databases Three-dimensional Structure Generation Automation Three-dimensional Structure Searching. 

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