Detect outlier with Isolationforest #chemoinformatics #scikit-learn #RDKit

Applicability domain(AD) is often discussed in chemoinformatics for QSAR. Because current QSAR often can’t predict unsimilar compounds against training set. The definition of unsimilar is often used with tanimoto similarity with molecular fingerprint. So QSAR model user need to take care about where new designed molecule in the model AD or not. Some days ago,