Table 1 Developed models and the coefficient of determination (R²), standard error of estimate (SEE), and mean average error (MAE) values

1

\(\begin{aligned} pEC_{50} & = 96.89265 - 0.72022* {\varvec{ATSC}}5{\varvec{e}} + 0.0737*{\varvec{bpol}} \\ & \quad + 0.00432* {\varvec{ATSC}}3{\varvec{i}} + 0.00949* {\varvec{MDEC}} - 22 - 15.60553 \\ & \quad *{\varvec{SpMax}}5_{{{\varvec{Bhm}}}} - 12.73215* {\varvec{SpMin}}6_{{{\varvec{Bhv}}}} - 9.24232* {\varvec{SpMin}}5\_{\varvec{Bhm}} \\ \end{aligned}\)

2

\(\begin{aligned} pEC_{50} & = 2.42246 + 0.06217* {\varvec{VR}}2_{{{\varvec{Dzi}}}} - 0.587* {\varvec{GATS}}6{\varvec{p}} \\ & \quad - 0.24467* {\varvec{nX}} + 5.9672* {\varvec{GGI}}10 - 0.6542* {\varvec{ATSC}}5{\varvec{e}} \\ & \quad + 3.05767* {\varvec{GATS}}2{\varvec{p}} - 0.14821* {\varvec{MDEC}} - 24 \\ \end{aligned}\)

3

\(\begin{aligned} pEC_{50} & = - 24.0199 - 4.8512* {\varvec{SpMax}}5_{{{\varvec{Bhv}}}} + 15.7646* {\varvec{SpMax}}6_{{{\varvec{Bhp}}}} \\ & \quad - 0.6268* {\varvec{ATSC}}5{\varvec{e}} + 2.9609* {\varvec{SpMin}}8_{{{\varvec{Bhs}}}} - 0.0319 \\ & \quad * {\varvec{AATS}}7{\varvec{m}} - 3.9737* {\varvec{SpMin}}5_{{{\varvec{Bhs}}}} + 0.2919* {\varvec{AATS}}8{\varvec{s}} \\ \end{aligned}\)