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. 2021 Jul 17;35(8):901–909. doi: 10.1007/s10822-021-00405-6

Table 3.

The top three compounds in terms of largest error (SM43, SM42 and SM36) and lowest error (SM26, SM37 and SM28) for model 12_Full

Structure ID Experimental Model _Full TFE MLR COSMO-RS
graphic file with name 10822_2021_405_Figa_HTML.gif SM43 0.85 ± 0.01 2.51 ± 0.10 0.38 2.59
graphic file with name 10822_2021_405_Figb_HTML.gif SM42 1.76 ± 0.03 3.16 ± 0.05 1.57 3.48
graphic file with name 10822_2021_405_Figc_HTML.gif SM36 0.76 ± 0.05 2.05 ± 0.10 2.63 2.29
graphic file with name 10822_2021_405_Figd_HTML.gif SM37 1.45 ± 0.10 1.36 ± 0.11 1.44 1.72
graphic file with name 10822_2021_405_Fige_HTML.gif SM26 1.04 ± 0.01 1.11 ± 0.06 1.18 1.22
graphic file with name 10822_2021_405_Figf_HTML.gif SM28 1.18 ± 0.08 1.03 ± 0.06 1.87 0.65

The SEMs for both the experimental data and the predictions by model 12_Full are given behind the ± sign. Results from two other methods (one statistical, one physical) that participated in the challenge, TFE MLR and COSMO-RS, are shown as a reference [34, 35]