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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: A graph-based approach to construct target-focused libraries for virtual screening

Fig. 7

Self-benchmarking example. An example of the successful reconstruction of a molecule from its fragments. a The parent molecule is first decomposed into two rigids, thiophene (C4H4S) and 2,5-dimethylfuran [(CH3)2C4H2O], and two linkers, sulfonamide (SO2N) and carboxylic acid [C(O)OH]. Examples of constructed b 2-molecules, c 3-molecules, and d 4-molecules including the parent compound

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