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.
Lit-pcba: an unbiased data set for machine learning and virtual screening.Journal of chemical information and modeling, 60(9):4263–4273, 2020
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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.