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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm

Fig. 1

Application of an algorithm for hypothetical modular natural product structure enumeration to comparative analysis of chemical similarity methods. A short, linear biomimetic polymer is generated by LEMONS, and one or more monomers are substituted. Tailoring reactions may be executed on the original and/or modified polymers. The modified polymer is compared to the entire original library with one of 18 chemical similarity algorithms. A correct match is scored if the modified structure displays greater chemical similarity to the original structure than to any of the other structures within the library. The process is repeated for each original polymer and the fraction of correct matches is calculated. Each experiment is repeated 100 times

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