Factual information databases

Lawson AJ, Jochum CJ. Factual information databases. In Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF, Schreiner PR, editors. The encyclopedia of computational chemistry, Vol. 2. New York Wiley, 1998. p. 983-1002. [Pg.667]

Crystal Structure Calculations I Crystal Structure Calculations 2 De Novo Ligand Design Factual Information Databases Genetic and Evolutionary Algorithms ... [Pg.166]

Chemical Abstracts Service Information System Chemical Engineering Databases Environmental Information Databases Factual Information Databases Online Databases in Chemistry. [Pg.346]

Beilstein and CrossFire and NetFire Database. The Beilstein Handbuch der Organischen Chemie contains evaluated numeric and factual data on millions of compounds. The complete Beilstein Online was available at the host STN in 1991. Also the host DIALOG offers the Beilstein database (see Factual Information Databases). [Pg.948]

Benchmark Studies on Small Molecules Cambridge Structural Database Chemical Engineering Databases Factual Information Databases Force Fields A General Discussion Inorganic Chemistry Databases Quality Control, Data Analysis Rates of Chemical Reactions Spectroscopic Databases. [Pg.967]

A database containing numerical measurements on compounds (see also Numerical Database). See Factual Information Databases. [Pg.983]

Electronegativity and the Periodic Table Experimental Data Evaluation and Quality Control Factual Information Databases Inorganic Chemistry Databases Inorganic Compound Representation Internet-based Computationai Chemistry Tools Lanthanides and Actinides Materiais Properties Online Databases in Chemistry Structural Chemistry Application of Mathematics Symmetry in Chemistry X-Ray Crystallographic Analysis and Semiempirical Computations Zeolites Applications of Computational Methods. [Pg.1335]

Chemical Abstracts Service Information System Computer Graphics and Molecular Modeling Electronic Publishing of Scientific Manuscripts Factual Information Databases Internet-based Computational Chemistry Tools Molecular Models Visualization Nucleic Acids Qualitative Modeling Online Databases in Chemistry Protein Data Bank (PDB) A Database of 3D Structural Information of Biological Macromolecules Reaction Databases Spectroscopic Databases Structure Databases. [Pg.1423]

For the purpose of unambiguity in the selection of preferred names, the two most important producers and distributors of chemical information, i.e., CAS (see Chemical Abstracts Service Information System) and the Beilstein Institute (Beil-stein), devised nondocumented ad hoc sub-rules which only amplified the difficulty of uniquely naming organic compounds (see Factual Information Databases). These rules were necessary since lUPAC recommendations frequently allow more than one name for a given chemical compound. As a result, both institutions revised the lUPAC system and created their own systematic lUPAC-compatible rather than lUPAC-sanctioned nomenclatures. In addition, trivial or trade names, being shorter and more concise, have successfully replaced systematic names for a number of chemical compounds which are of commercial importance or are the subject of public concern, e.g., pharmaceuticals, insecticides, or pollutants. Both CAS and Beilstein claim to conform to the lUPAC rules and in general it is true. The lUPAC recommendations were consciously formulated to allow considerable freedom in... [Pg.1882]

Chemical Abstracts Service Information System Factual Information Databases Graph Theory in Chemistry Online Databases in Chemistry Structure and Substructure Searching. [Pg.1893]

Artificial Intelligence in Chemistry Chemical Engineering Databases Chemical Engineering Expert Systems Factual Information Databases. [Pg.1960]

Factual Information Databases Machine Learning Techniques in Chemistry Reaction Databases. [Pg.2401]

This in-house system contains the reaction information present in the Beilstein handbook and in the public online database (see Factual Information Databases). The reaction... [Pg.2410]

Chemical Abstracts Service Information System Combinatorial Chemistry Computer Graphics and Molecular Modeling Factual Information Databases Online Databases in Chemistry Reaction Classification Stereochemistry Representation and Manipulation Structural Similarity Measures for Database Searching Structure and Substructure Searching Structure Representation Synthesis Design. [Pg.2419]

Chemometrics Multivariate View on Chemical Problems Combinatorial Chemistry Factual Information Databases Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Inorganic Chemistry Databases Inorganic Compound Representation NMR Chemical Shift Computation Ab Initio NMR Chemical Shift Computation Structural Applications NMR Data Correlation with Chemical Structure Online Databases in Chemistry Spectroscopy Computational Methods Standard Exchange Formats for Spectral Data Structure and Substructure Searching Structure Determination by Computer-based Spectrum Interpretation Structure Generators Synthesis Design. [Pg.2645]

Chemical Abstracts Service Information System Chromatography Processing of Information Electronic Laboratory Notebooks Electronic Publishing of Scientific Manuscripts Environmental Information Databases Factual Information Databases Internet Internet-based Computational Chemistry Tools Laboratory Information Management Systems (LIMS) Online Databases in Chemistry Spectroscopic Databases Structure and Substructure Searching Structure Databases. [Pg.2698]

S4. The S4 system developed for use with the Beil-stein database (see Factual Information Databases) generates... [Pg.2768]