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Fig. 6 | BMC Bioinformatics

Fig. 6

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

Fig. 6

Comparison metrics are calculated by comparing the clusters with conventional RMSD clustering and AI-enhanced clusering with Eqs. 2 and 3. In a we show that the two comparison metrics nCosSim and nAvgDiff (normalized metric nmetric is calculated as \(metric -Avg(metric)_{subtypes}\)) are positively correlated. In b, c we calculated the RMSF of the atom subtypes for all T1R2-sweetener trajectories. Clearly, nCosSim and nAvgDiff are not correlated with RMSF

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BMC Bioinformatics

ISSN: 1471-2105

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