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[DKCOMBU] |
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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] |
*** | CU9 | 0.409 | TC9 | 0.385 | TUB | 0.385 | 34G | 0.333 |
RO0 | 0.328 | 635 | 0.303 | BQ1 | 0.302 | IBQ | 0.302 | PFW | 0.302 |
2LN | 0.295 |