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Semantic Similarity for Automatic Classification of Chemical Compounds

Figure 1

Chemical structure of two semantically related compounds.

The two represented molecular structures, clavulanic acid (A) and 3-carboxyphenyl phenylacetamidomethylphosphonate (B), are different, and yet they both inhibit -lactamase.

Figure 1

doi: https://doi.org/10.1371/journal.pcbi.1000937.g001