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Table 2 PPB prediction results of small molecules for sparse modeling by ELS and FBS compared to the baseline results. These situations are shown in a part of Fig. 1(b)

From: Computational prediction of plasma protein binding of cyclic peptides from small molecule experimental data using sparse modeling techniques

Method Training set Test set RMSE (fb) MAE (fb) R (ln Ka)
ridge-SM
(baseline #1)
Small molecules (training data) Small molecules (test data) 0.212 0.155 0.781
lasso-SM
(baseline #2)
Small molecules (training data) Small molecules (test data) 0.233 0.176 0.707
ELS Small molecules (training data) Small molecules (test data) 0.228 0.172 0.714
FBS Small molecules (training data) Small molecules (test data) 0.230 0.167 0.725
Non-linear model [36] Small molecules (training data) Small molecules (test data) 0.225–0.251 0.155–0.177 0.707–0.787