Fig. 7
From: Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors
15 clusters according to Tanimoto similarity scores of the 26 test actives retrieved by the SVM-R. For each cluster, a heatmap depicting the Tanimoto similarity score (Morgan fingerprints, 2048 bits, radius 2) between each retrieved true hit and its closest (most similar) training molecule is provided. The structures of several representative exclusive true hits are depicted in 2D (bottom row structures), along with their corresponding closest training molecules (top row structures). The yellow letter “I” in the heatmap area marks the only true hit whose corresponding closest training molecule is an inactive instance