Scoring functions, quality

An additional role of the model evaluation methods is to help in the actual modeling procedure. In principle, an improvement in the accuracy of a model is possible by incorporating the quality criteria into a scoring function being optimized to derive the model in the first place. 

Ranking function The scoring function is made of the weighted contributions of three aspects quality of the alignment, similarity (common volume/total volume) and selectivity (rarity). 

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 Model. 

Unfortunately, no scoring function is able to predict experimental results with a satisfactory quality, thus an approach combining results from several functions -consensus scoring - was developed.30 It was shown that application of this method, particularly when employed along with statistical analysis, reduces considerably a number of false positives.31,32... 

While the effects of /3-blockers on survival prolongation and left ventricular reverse remodeling could be argued to be greater than those of any other drugs used in heart failure, this is not the case for their symptomatic benefits. Many, but not all studies, have shown improvements in the NYHA functional class, patient symptom scores or quality-of-life assessments (such as the Minnesota Living with Heart Failure Questionnaire), and exercise performance, as assessed by the 6-minute walk test. Thus it is important to educate patients that they will not necessarily notice dramatic symptomatic improvements with /3-blocker therapy. However, even in the absence of symptomatic... 

Murray, C.W., Auton, T.R. and Eldridge, M.D. (1998) Empirical scoring functions. 11. 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 model./. Comput. Aid. Mol. Des., 12, 503-519. 

---