Virtual Screening, performance assessment

The simplest way to compare the performance of different descriptors is to perform a retrospective study and to count the numbers of true actives found in different virtual screening hit lists of predefined size and compare them with the hit rate in the search database (enrichment). Enrichment factors, however, are not sufficient to assess the scaffold hopping potential of a descriptor or a search method. 

Pvaluation of the performance of 3D virtual screening protocols RMSD comparisons, enrichment assessments, and decoy selection what can we learn from earlier mistakes Journal of Computer-Aided Molecular Design, 22 (3-4), 213-228. 

The performance of homology models depends on multiple factors that were thoroughly analyzed comparing the results with those obtained using X-ray structures [10]. In most cases, the performance of virtual screening was measured calculating enrichment factors. Enrichment factors (EEs) assess the quality of the rankings ... 

We validated the CMF approach in two case studies and obtained preliminary results, which have been published as short communications [7, 13]. The first one dealt with the use of the CMF to build 3D-QSAR regression models [7]. In the second case study [13], the performance of a new method for virtual screening of organic compounds based on the combination of the CMF methodology with the one-class SVM method (1-SVM) has been assessed. In both cases the CMF has not only proven its efficiency, bnt has also demonstrated some advantages compared to state-of-the-art approaches in chemoinformatics. 

There are other fluorimetric techniques of interest to clinical and pharmaceutical analyses. Thus, the performance of total fluorescence spectrometry in multicomponent and complex analyses has been assessed. The overall fluorescence of human serum and urine can be used as a diagnostic tool in clinical chemistry, particularly in view of its selectivity towards even quite small changes in the location of the peaks and their relative intensities. This is the foundation of pattern recognition methods for detection of pathological deviations from normal status. This technique is also suitable for rapid screening of a variety of drugs since the samples require virtually no treatment. 

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