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.
Directory of useful decoys, enhanced (dud-e): better ligands and decoys for better benchmarking.Journal of medicinal chemistry, 55(14):6582–6594, 2012
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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.