Extended Data Fig. 10: Refined QSAR modeling.
From: Designing small molecules targeting a cryptic RNA binding site through base displacement
a, Written out MLR baseline, R2-focused, and Q2-focused models for refined binding-based modeling using data from Cbls 49-66 (binding leads 45-48 excluded). The physical meaning of each physiochemical descriptor is listed in Supplementary Table 6. b, Measured ln [KD] values plotted with the value predicted by the baseline, R2-focused, or Q2-focused models. c, Measured ln [KD] values plotted with the value predicted by our new binding-based models. d, Same as in a but from models including data from 45-48. e, Same as in b but for the refined modeling described in d. f, Same as in c but for the models shown in d. g, Written out MLR baseline, R2-focused, and Q2-focused models for refined function-based modeling using data from Cbls 45-53 and 58-66 (functional leads 54-57 excluded). The physical meaning of each descriptor is listed in Supplementary Table 7. h, Measured fold repression values plotted with the value predicted by the baseline, R2-focused, or Q2-focused models. i, Measured fold repression values plotted with the value predicted by our new function-based models. j, Same as in g but from models including data from 54-57. k, Same as in h but for the refined modeling described in j. l, Same as in c but for the models shown in j. In c, f, i, and l, all experimental data are represented as mean and s.d. from independent experiments (n = 3 except for data from 45 and 48 where n = 4) and all predicted data are shown as the mean and s.d. from independent predictions (n = 3) from our three models (baseline, R2-focused, and Q2-focused).
