Figure 1.

Density $Q_{\mathit{cano}}\left({\lambda }^{\left(\alpha \right)},{\lambda }^{\left(\beta \right)},{\lambda }^{\left(\gamma \right)}\right)$ of (a) the sertraline–mSin3B, (b) YN3–mSin3B, and (c) acitretin–mSin3B systems in the 3D-RC space. In GA-guided mD-VcMD, the distribution is defined originally by $Q_{\mathit{cano}}\left(L^{\left(\alpha \right)},L^{\left(\beta \right)},L^{\left(\gamma \right)}\right)$, where $L^{\left(\alpha \right)},L^{\left(\beta \right)}$, and $L^{\left(\gamma \right)}$ are respectively indices to specify the positions ${\lambda }^{\left(\alpha \right)}$, ${\lambda }^{\left(\beta \right)}$, and ${\lambda }^{\left(\gamma \right)}$ in the 3D-RC space. Then, we convert $\left[L_i^{\left(\alpha \right)},L_j^{\left(\beta \right)},L_k^{\left(\gamma \right)}\right]$ to: ${\lambda }_i^{\left(h\right)}=0.5\left\{{\left[{\lambda }_i^{\left(h\right)}\right]}_{\mathit{min}}+{\left[{\lambda }_i^{\left(h\right)}\right]}_{\mathit{max}}\right\}$, where $i=1,\dots ,n_{\mathit{vs}}\left(h\right)$ ($h=\alpha ,\beta ,\gamma$). See Supplementary Table S3 for values of ${\left[{\lambda }_i^{\left(h\right)}\right]}_{\mathit{min}}$, ${\left[{\lambda }_i^{\left(h\right)}\right]}_{\mathit{max}}$, and $n_{\mathit{vs}}\left(h\right)$. Then, $Q_{\mathit{cano}}\left({\lambda }^{\left(\alpha \right)},{\lambda }^{\left(\beta \right)},{\lambda }^{\left(\gamma \right)}\right)$ is normalized so that the highest density is set to 1. Contour levels are presented by colors in inset.