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
| Â | 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 |