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Synthetic Accessibility scores (SA scores) for each generation in the reconstruction paths of Erdafitinib generated by ChemBang, starting from three different molecular seeds: (A) pyrazole, (B) benzene, and (C) quinoxaline. The dashed gray line indicates a stricter SA score reference of 4.5, while the commonly suggested threshold by the original SA score authors is 6. “Bio space” refers to molecules from ChEMBL33 and SureChEMBL; “Chem space” <t>includes</t> <t>in‐stock</t> compound catalogues used in this study; and the “ER diversity set” corresponds to the Enamine REAL diversity set.
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Synthetic Accessibility scores (SA scores) for each generation in the reconstruction paths of Erdafitinib generated by ChemBang, starting from three different molecular seeds: (A) pyrazole, (B) benzene, and (C) quinoxaline. The dashed gray line indicates a stricter SA score reference of 4.5, while the commonly suggested threshold by the original SA score authors is 6. “Bio space” refers to molecules from ChEMBL33 and SureChEMBL; “Chem space” <t>includes</t> <t>in‐stock</t> compound catalogues used in this study; and the “ER diversity set” corresponds to the Enamine REAL diversity set.
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Synthetic Accessibility scores (SA scores) for each generation in the reconstruction paths of Erdafitinib generated by ChemBang, starting from three different molecular seeds: (A) pyrazole, (B) benzene, and (C) quinoxaline. The dashed gray line indicates a stricter SA score reference of 4.5, while the commonly suggested threshold by the original SA score authors is 6. “Bio space” refers to molecules from ChEMBL33 and SureChEMBL; “Chem space” includes in‐stock compound catalogues used in this study; and the “ER diversity set” corresponds to the Enamine REAL diversity set.

Journal: Molecular Informatics

Article Title: ChemBang: Expanding the Chemical Space Around Small Molecules

doi: 10.1002/minf.70036

Figure Lengend Snippet: Synthetic Accessibility scores (SA scores) for each generation in the reconstruction paths of Erdafitinib generated by ChemBang, starting from three different molecular seeds: (A) pyrazole, (B) benzene, and (C) quinoxaline. The dashed gray line indicates a stricter SA score reference of 4.5, while the commonly suggested threshold by the original SA score authors is 6. “Bio space” refers to molecules from ChEMBL33 and SureChEMBL; “Chem space” includes in‐stock compound catalogues used in this study; and the “ER diversity set” corresponds to the Enamine REAL diversity set.

Article Snippet: A diverse dataset of unique molecular structures was assembled from eight in‐stock chemical catalogues—ChemDiv, ChemSpace, LifeChemicals, Mcule, Vitas, WixilabNetwork, Akos, and Zinc20 [ ]—as well as the curated bioactivity database ChEMBL33 [ ].

Techniques: Generated