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Fig. 7 | BMC Bioinformatics

Fig. 7

From: CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

Fig. 7

We rank the atom subtypes from the five sweeteners with the calculated comparison metrics: nCosSim and nAvgDiff. Negative values mean that the corresponding atoms are “malicious”. Positive values mean that the corresponding atoms are “beneficial”. The results for dulcin and isovanillyl are plotted separately in a, b. We group sucrose, 4R-Cl-sucrose and sucralose due to their structural similarity. The normalized values of comparison metrics of the 8 atom subtypes shared among these three sweeteners are plotted in c and d, respectively. The relative binding free energy (e, with ethane as the reference point) is plotted in juxtaposition to the comparison metrics

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BMC Bioinformatics

ISSN: 1471-2105

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