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Table 2 The number of transformed molecules generated during aquatic toxicity optimization

From: Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

Molecule Generated Kept Hits Effectiveness
Permethrin 1217 (27) 891 (26) 854 (24) 96% (92%)
Hexestrol 813 (10) 165 (8) 163 (8) 99% (100%)
alpha-Naphthoflavone 583 (19) 136 (13) 132 (13) 97% (100%)
Propidium 1812 (44) 1325 (37) 1316 (37) 99% (100%)
Bithionol 224 (9) 91 (8) 91 (8) 100% (100%)
Dequalinium 2095 (87) 1645 (87) 1635 (87) 99% (100%)
Oxiconazole 1211 (25) 826 (24) 798 (22) 97% (92%)
Lercanidipine 2059 (39) 1940 (39) 1928 (39) 99% (100%)
  1. For comparison, the number of molecules generated using only the transformations based on experimental data is given in brackets.