Additional file 2 of “Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool
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Additional file 2: Table S1. Dataset of 816 COX-2 inhibitors in preclinical development or in a higher phase, described according to the nine molecular representations of “Molecular Anatomy”. Each compound and the related nine molecular representations are encoded as canonical SMILES and InChIKey, respectively, and are listed in the same row.
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figshare
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2021-07-24
