. Author manuscript; available in PMC: 2020 Jun 24.

Published in final edited form as: J Chem Inf Model. 2019 May 8;59(6):3018–3035. doi: 10.1021/acs.jcim.9b00210

Table 6.

Average percent correct scores from the 5-fold k validation across the eight ligand sets when targeting the different metrics for the ML reweighting protocol

Objective function	<<<PC>_S>₅>₈, GAX18	<<<PC>_S>₅>₈, SX18
original weights	0.69	0.64
<PC>_S	0.75	0.74
R	0.75	0.75
RMSE	0.73	0.72