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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Systemic evolutionary chemical space exploration for drug discovery

Fig. 2

Categories of rules in SECSE and illustrative examples. AThe Growing rule means applicable hydrogen can be replaced by a defined functional group. B The Mutation rule contains a large set of structural transformations commonly practiced by medicinal chemists such as ring-closing-ring-opening, insertion or deletion of atoms, and etc. C The Bio-isostere rule allows the interconversion of isosteric groups/atoms. D The Reaction rule identifies functional groups/moieties that can react with building blocks (BB) from a predefined BB library and hypothetically generates all possible products. Changed atoms are highlighted in dark blue color

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