LIT-PCBA has extensive molecular duplication and analog overlap that a parameter-free ECFP4 similarity baseline exploits to match state-of-the-art reported performance.
Maximum unbiased validation (muv) data sets for virtual screening based on pubchem bioactivity data.Journal of chemical information and modeling, 49(2):169–184, 2009
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Data Leakage and Redundancy in the LIT-PCBA Benchmark
LIT-PCBA has extensive molecular duplication and analog overlap that a parameter-free ECFP4 similarity baseline exploits to match state-of-the-art reported performance.