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Fig. 6 | Journal of Cheminformatics

Fig. 6

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

Fig. 6

a Initial 158 monomers (green big circles) represented in the chemical space of chemical descriptors using the two main principal components computed from the MACCS fingerprints as axes. Monomers that can be produced through biosynthesis are represented as big circles in red. b Covering of the chemical space generated by the 574,186 isomers (blue) enumerated for the 158 monomers (green) with a Tanimoto similarity greater than 0.5 and associated predicted T g property of the resulting polymer. Virtual monomers are depicted as small circles to facilitate visualisation of their distribution around the starting monomers

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