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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] |
*** | 4WI | 1.000 | 9I7 | 1.000 | ZGW | 1.000 | OW1 | 0.944 |
YVZ | 0.944 | X4N | 0.919 | Y8O | 0.892 | 90H | 0.850 | PQL | 0.821 |
M0C | 0.810 |