Linear Regression, Model Averaging, and Bayesian Techniques for Predicting Chemical Activities from Structure
Abstract:A primary goal of quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs) is to predict chemical activities from chemical structure. Chemical structure can be quantified in many ways resulting in hundreds, if not thousands, of measurements for every chemical. Chemical activities measures how the chemical interacts with other chemicals, e.g. toxicity, biodegradability, boiling point, and vapor pressure. Typically there are more chemical structure measur… Show more
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