Home > ChEMBL 11489 > AppDomain

Applicability domain for 11-beta-hydroxysteroid dehydrogenase 1 ─ ChEMBL 11489

Each model has its own applicability domain (AD). 
QSAR model predictions should not be trusted if the query compound is outside of the applicability domain of the model (i.e., if the query compound is dissimilar to the training dataset compounds). more..


Query compounds are excluded from from the AD if the distance to the training dataset compounds is too high. 
The distance of a compound reflects its dissimilarity from the training dataset compounds. It is computed as the mean Tanimoto distance to its 3 nearest neighbors. The Tanimoto distance is calculated with the same structural features that are used by the QSAR model. more..


Query compoundApplicability Domain
POSSIBLY OUTSIDE

The mean distance of compounds within the training dataset is 0.58. The distance of the query compound is 0.71, as indicated with a red line. 
The distance of a compound reflects its dissimilarity from the training dataset compounds. It is computed as the mean Tanimoto distance to its 3 nearest neighbors. The Tanimoto distance is calculated with the same structural features that are used by the QSAR model. more..


The query compound is possibly outside the applicability domain, because it is rather unlikely that its distance belongs to the distance distribution of the training dataset compounds.  
The cumulative probability of the query compound distance within the (normally distributed) distances of the training dataset is P(X ≤ 0.71) = 0.98. High probability values (>0.95) indicate that the compound is possibly outside, very high probability values (>0.99) renders a query compound to be outside. more..


Nearest neigbors

The query compound distance is computed based on its 3 nearest neighbors in the training dataset. 
The distance of a compound reflects its dissimilarity from the training dataset compounds. It is computed as the mean Tanimoto distance to its 3 nearest neighbors. The Tanimoto distance is calculated with the same structural features that are used by the QSAR model. more..


DistanceNeighbors
10.675
20.723
30.737
40.771
50.772
60.78
70.78
80.782
90.793
100.796
More neighbors