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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0

Fig. 8

RetroPath2.0 rules and corresponding SMARTS for reaction 2.6.1.93 at various diameters. a Full reaction 2.6.1.93 with atom mapping. b The list of broken bonds (− 1) and bonds formed (+ 1) is given by their atom numbers. c The corresponding SMARTS for the component modelling promiscuity on 6′-Oxo-paromamine: Substrate + l-Glutamate = Product + 2-Oxoglutarate. d The corresponding SMARTS for the component modelling promiscuity on l-Glutamate: Substrate + 6′-Oxo-paramamine = Neamine + Product. c, d Rules are encoded as reaction SMARTS and characterized by their diameter (∞ purple, 6 blue or 2 green), that is the number of bonds around the reaction center (atoms 19, 20 and 23, 24) defining the atoms kept in the rule

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