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Fig. 10 | Journal of Cheminformatics

Fig. 10

From: Molecular representations in AI-driven drug discovery: a review and practical guide

Fig. 10

Examples of various molecules drawn using different display types. bd Generated with Avogadro [32]. a Skeletal structure of the Fe-porphyrin subunit of haem B. b Ribbon diagram of haemoglobin. c Space-filling model of the Fe-porphyrin subunit of haem B. d Ball-and-stick model of the Fe-porphyrin subunit of haem B. Note the different orientations. e 2D visualization of protein–ligand interactions (PDB code: 2HPS). Reprinted with permission from [115]. Copyright 2020 American Chemical Society. f 3D visualization of protein–ligand interactions (PDB code: 6KYA)

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