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Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement
2020
International Journal of Molecular Sciences
Developing realistic data sets for evaluating virtual screening methods is a task that has been tackled by the cheminformatics community for many years. Numerous artificially constructed data collections were developed, such as DUD, DUD-E, or DEKOIS. However, they all suffer from multiple drawbacks, one of which is the absence of experimental results confirming the impotence of presumably inactive molecules, leading to possible false negatives in the ligand sets. In light of this problem, the
doi:10.3390/ijms21124380
pmid:32575564
pmcid:PMC7352161
fatcat:pdalryhw6vchjmxvpg6pkhasde