Ligand-based virtual screening performance evaluations

Geppert H, Vogt M, Bajorath J (2010) Current trends in ligand-based virtual screening molecular representations, data mining methods, new application areas, and performance evaluation. J Chem Inf Model 50(2) 205-216... 

Correlation methods for partially ranked data are useful in applications of ligand-based and stracture-based virtual screenings, hi both cases, ranked lists of compounds are produced by any number of methods, which ones are not important. The important point is that lists produced in this manner may not contain the same set of molecules (vide supra). As noted earlier, correlation methods for partially ranked data proved a means of evaluating how the two types of methods performed. This approach can also be applied to pairwise comparisons of compound lists generated by ligand- and... 

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