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Table 8 Summary of the overlap between ChemAxon and ACD/Labs predictions

From: Open-source QSAR models for pKa prediction using multiple machine learning approaches

  Acidic dataset in DataWarrior (3260 chemicals) Basic dataset in DataWarrior (3680 chemicals)
ACD/Labs ChemAxon In common ACD/Labs ChemAxon In common
Number of predicted chemicals 2918 3206 2917 3579 3649 3557
pKa difference ≤ 2 units 1864 2022 1534 2178 2928 1974
pKa difference > 2 units 1054 1184 655 1401 721 445
  1. Statistics are relative to the total number of predicted DataWarrior chemicals (QSAR-ready standardized SMILES with the Option 3 data)