LIT-PCBA
Benchmarks
TaskDatasetSOTA resultTrendResults
LIT-PCBA Corrected canonical SMILES (Entire set)
14.7EF1% (Mean ± SD)
96
LIT-PCBA (test)
0.815ROC-AUC
24
LIT-PCBA (test)
60.93AUROC
17
LIT-PCBA
0.609AUROC
16
LIT-PCBA PKM2
9.55EF1%
8
LIT-PCBA KAT2A
16.67EF @ 1%
8
LIT-PCBA FEN1
52.18Enrichment Factor (EF1%)
8
LIT-PCBA top-100 diverse modes
12.36ALDH1 Score
8
Lit-PCBA
100Validity
5
LIT-PCBA 15 targets
68Affinity Probability
5
Lit-PCBA (out-of-distribution)
4Validity Score
4