Quantitative structure-activity data base system

In silico models (or expert systems ) have also been developed. These are computer software-based structure-activity relationship and quantitative structure-activity relationship analyses of data libraries of acute toxicity data developed for use in evaluating and predicting the acute oral and inhalation toxicity potential of a chemical or drug. 

Computer-based chemical information systems are now widely used for the storage and retrieval of chemical structure information. Efficient searching algorithms are available which allow structure-based searches to be carried out on databases containing many thousands, or even millions, of chemical compounds. In addition, the ease with which machine-readable structural data can be manipulated has led to a wide range of related activities, such as computer-aided s)uithesis design and studies of quantitative structure-activity relationships (QSAR). ... 

Sources of information that can be accessed for evaluating products include the Hazardous Substances Data Base, which contains a summary of the fate of the substance in the environment and can be accessed via MEDLARS (Medical Literature Analysis and Retrieval System) [a.405], the EPA AQUIRE (Environmental Protection Agency-Aquatic Life) data base, which contains a listing of aquatic toxicity data for many industrial chemicals [a.406], Syracuse University s data base of fate studies [a.407], and quantitative structure-activity relationships (QSARs) such as the EPA programme ECOSAR (Ecological... 

Artificial Intelligence in Chemistry Chemical Engineering Expert Systems Chemometrics Multivariate View on Chemical Problems Electrostatic Potentials Chemical Applications Environmental Chemistry QSAR Experimental Data Evaluation and Quality Control Fuzzy Methods in Chemistry Infrared Data Correlations with Chemical Structure Infrared Spectra Interpretation by the Characteristic Frequency Approach Machine Learning Techniques in Chemistry NMR Data Correlation with Chemical Structure Protein Modeling Protein Structure Prediction in ID, 2D, and 3D Quality Control, Data Analysis Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR) Shape Analysis Spectroscopic Databases Structure Determination by Computer-based Spectrum Interpretation. 

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