Shaping the interaction landscape of bioactive molecules

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Toward more realistic drug–target interaction predictions (2014, unknown): “We also showed that choosing a suitable similarity metric for measuring drug–drug and target–target 3D and ECFP4 structural alternatives (Figure 2) other combinations of compound similarity measures might be optimal for different molecular properties [35].”
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules (2019, background): “As 2D and 3D description of molecules are complementary, this dual scoring ligand-based reverse screening showed high performance in predicting macromolecular targets in various test sets (8) (12,13).”