Expert systems quantitative structure-activity relationships

Chapter 19 The Use by Governmental Regulatory Agencies of Quantitative Structure-Activity Relationships and Expert Systems to Predict Toxicity Mark T.D. Cronin... 

The two major independent in silico methods for the prediction of toxicity are quantitative-structure-activity-relationship (QSAR) and expert systems (e.g. DEREK, MultiCASE). QSAR means the quantitative relationship between a chemical structure and its biological/ toxicological activity with the help of chemical descriptors that are generated from the... 

The U.S. Food and Drug Administration (FDA) has adapted the MultiCASE technology and developed a new system known as MultiCASE QSAR-ES (quantitative structure-activity relationships expert system). This system uses the MultiCASE program and new database modules that were developed under a Cooperative Research and Development Agreement... 

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. 

In terms of practical application, expert systems overlap with systems for deriving and applying quantitative structure-activity relationship (QSAR) models or equations, and with systems using artificial neural networks (ANN) or genetic algorithms. The expert systems described in this chapter are characterized by their use of a generalized store of knowledge. 

Cronin MTD. The use by governmental regulatory agencies of quantitative structure-activity relationships and expert systems to predict toxicity. In Cronin MTD, Livingstone DJ, editors, Predicting chemical toxicity and fate. Boca Raton, FL CRC Press, 2004. p. 413-27. 

Apex-3D is an expert system for investigating SARs and quantitative structure activity relationship for three-dimensional structures. 

One expert system for the prediction of skin permeability is available. This is the Dermal Permeability Coefficient Program (DERMWIN). This program is freely available from the U.S. Environmental Protection Agency through the EPISuite software and can be downloaded from http //www.epa.gov/oppt/expo-sure/docs/episuite.htm. DERMWIN estimates the dermal permeability coefficient and the dermally absorbed dose per event (DA it) organic compounds. As explained in the section Quantitative Structure-Activity Relationships, and is... 

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. 

Predictions of drug metabolism based on quantitative structure-metabolism relationships (QSMRs), expert systems, and molecular modeling of enzymatic sites The consequences of such reactions on activation and inactivation, toxification, and detoxification Prodrug and soft drug design Changes in physicochemical properties (pKa, lipophilicity, etc.) resulting from biotransformation... 

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