Empirical scoring method

Irritant The term refers to a chemical, which is not corrosive, but which causes a reversible inflammatory effect on living tissue by chemical action at the site of contact. A chemical is a skin irritant if, when tested on the intact skin of albino rabbits by the methods of 16 CFR 1500.41 for four hours exposure or by other appropriate techniques, it results in an empirical score of five or more. A chemical is an eye irritant if so determined under the procedure listed in 16 CFR 1500.42 or other appropriate techniques. 

Empirical Scoring Functions. II. The Testing of an Empirical Scoring Function for the Prediction of Ligand-Receptor Binding Affinities and the Use of Bayesian Regression to Improve the Quality of the Method. 

Three main classes of fast scoring functions can be distinguished force field-based methods, empirical scoring functions, and knowledge-based methods. The following sections are dedicated to a separate discussion of each method. 

While we have attempted to ascribe a physical meaning to the electrostatic /3 coefficient of the LIE method, rather than using it as a free parameter, some authors have chosen such an alternative. From the QSAR or empirical scoring function perspective, any value of the weight coefficients in the scoring equation should be allowed and it may well be that such a model could turn out to be optimal in some cases. To take the... 

One major reason for the currently not satisfying performance of knowledge-based prediction methods is the obvious deficiency in the currently used empirical scoring functions. As has been demonstrated there are many methods to improve the capabilities of the potentials by calibrating parameters or weightings of the scoring system [149]. This hints to clear deficiencies of the available potentials. As more data become available the database-derived potential can be expected to become more accurate. 

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