Pub chem.com - PubChem Substance and Compound databases

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These tools and services exploit the notion of 3-D molecular similarity between conformers, which is quantified using the Gaussian-shape comparison method implemented in ROCS.

For example, PubChem contains a substantial amount of literature-derived bioactivity data of chemical substances, manually extracted from tens of thousands of scientific articles by data contributors such as ChEMBL and BindingDB.