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. Author manuscript; available in PMC: 2022 Feb 1.
Published in final edited form as: J Comput Aided Mol Des. 2021 Jan 4;35(2):131–166. doi: 10.1007/s10822-020-00362-6

Figure 6. Average prediction accuracy calculated over all prediction methods was poorer for molecules with sulfur-containing heterocycles, bromo, and iodo groups.

Figure 6.

(A) MAE calculated for each molecule as an average of all methods. (B) MAE of each molecule broken out by method category. QM-based methods (blue) include QM predictions with or without linear empirical correction. Empirical methods (green) include QSAR, ML, DL, and LFER approaches. (C) Depiction of SAMPL6 molecules with sulfur-containing heterocycles. (D) Depiction of SAMPL6 molecules with iodo and bromo groups.