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Fig. 6 | Journal of Cheminformatics

Fig. 6

From: Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

Fig. 6

Chemical space overlap between the Prior, SVM- and Glide-Agents with all DRD2 ligands extracted from ExCAPE-DB. Broader clusters (a) were defined by clustering molecules with a Morgan fingerprint Tanimoto similarity to a centroid of 0.35 or greater, while narrower clusters (b) were defined by clustering molecules on their Bemis-Murcko scaffold Morgan fingerprint Tanimoto similarity to a centroid of 0.8 or greater (examples shown in Additional file 1: Figure S8-9). Numbers specify the number of clusters with at least one member belonging to an annotated dataset. For example, there are 23 clusters (a) where each cluster has at least one member belonging to DRD2 actives and Glide-Agent molecules. Both the Glide-Agent and SVM-Agent share clusters with known DRD2 active molecules

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