MUVing SAFEly: Scale for Assessing Figures of Effectiveness (SAFE) in virtual screening using Maximum Unbiased Validation (MUV) datasets
Sebastian G. Rohrer, Knut Baumann · Chemistry Central Journal · 2009
Here, the application of refined nearest neighbour analysis to the design of benchmark datasets for virtual screening based on PubChem bioactivity data is presented. Datasets of compounds active against pharmaceutically relevant targets were purged from unselective hits by a data cantered workflow. Topological optimization using experimental design strategies monitored by refined nearest neighbour analysis functions was applied to generate corresponding datasets of actives and decoys that are as unbiased as possible with regard to analogue bias and artificial enrichment.