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threshold chemical similarty (tanimoto coefficient) |
[0.5] [0.6] [0.7] [0.8] [0.9] [1.0] | max number of compounds | [1] [5] [10] [20] [30] [40] [50] |
compound | similarity | compound | similarity | compound | similarity | compound | similarity | compound | similarity |
query [2D] [3D] |
*** | LE6 | 1.000 | LFL | 0.867 | RT2 | 0.806 | 7R3 | 0.788 |
N87 | 0.688 | IE3 | 0.676 | S06 | 0.656 | KZ3 | 0.639 | L3R | 0.639 |
SBQ | 0.629 |