Data used in

Chen, Y.; Mathai, N.; Kirchmair, J. (2020): Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11852241.v1

and

Chen, Y.; Mathai, N.; Kirchmair, J. Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands. 2020, J. Chem. Inf. Model. 2020, DOI: 10.1021/acs.jcim.0c00161

CSM, complex small molecule