TABLE 3

Summary of mechanistic VD,ss predictive performance using experimental data (fup, BPR, and log D) as input parameters

Method DescriptionInput ParametersnWithin 2-FoldWithin 3-FoldWithin 10-Foldr2AAFE
%
Experimental fupExperimental fup. Other input parameters were predicted by ATOM ML models2545673930.422.3
Experimental BPRExperimental BPR. Other input parameters were predicted by ATOM ML models2545779960.512.1
Experimental log DExperimental log D. Other input parameters were predicted by ATOM ML models2544770890.292.7
Experimental fup, BPRExperimental fup and BPR. Other input parameters were predicted by ATOM ML models2546581960.582.0
Experimental fup, BPR, log DExperimental fup, BPR, and log D2545976930.462.2
Experimental fup (BPR = 1)Experimental fup, and BPR is assumed equal to 1. Other input parameters were predicted by ATOM ML models2546376940.482.1