Table S3.

PCA loadings score for active I and active II DPP4 inhibitors

Descriptor	Active I					Active II
	PC1	PC2	PC3	PC4	PC5	PC1	PC2	PC3	PC4	PC5
MW	0.834	0.241	0.412	−0.002	−0.047	0.338	0.750	−0.026	0.458	0.154
RBN	0.629	0.473	−0.001	−0.166	0.319	0.410	0.344	−0.493	0.266	−0.192
nCIC	0.281	−0.217	0.734	0.332	−0.267	−0.101	0.501	0.698	0.382	−0.066
nHDon	0.587	−0.148	−0.213	0.113	0.492	−0.388	0.506	−0.010	−0.257	0.673
nHAcc	0.675	0.463	0.007	−0.111	−0.487	0.796	0.253	−0.327	0.203	0.002
ALogP	0.112	0.230	0.619	−0.581	0.329	0.456	−0.551	−0.067	0.367	0.332
TPSA	0.698	0.257	−0.257	0.488	0.055	0.309	0.797	0.063	−0.322	−0.089
Qm	0.448	0.383	−0.540	0.243	0.023	0.449	0.460	−0.439	−0.472	−0.097
Energy	−0.284	−0.743	0.104	0.389	0.184	−0.815	0.183	0.408	−0.076	−0.174
Dipole moment	0.515	−0.602	−0.285	−0.235	−0.101	−0.634	0.035	−0.443	0.182	−0.196
HOMO	−0.428	0.634	0.362	0.427	0.136	0.699	0.078	0.594	−0.073	−0.073
LUMO	−0.649	0.702	0.014	0.169	0.045	0.807	−0.155	0.488	−0.146	−0.046
HOMO–LUMO	−0.565	0.378	−0.469	−0.284	−0.105	0.560	−0.555	−0.022	−0.215	0.037

Note: The bold values show the highest loadings scores at the current PC, compared to other PCs.

Abbreviations: ALogP, Ghose–Crippen octanol–water partition coefficient; HOMO, highest occupied molecular orbital; HOMO–LUMO, energy gap between the HOMO and LUMO states; LUMO, lowest unoccupied molecular orbital; MW, molecular weight; nCIC, number of rings; nHAcc, number of hydrogen bond acceptors; nHDon, number of hydrogen bond donors; PCA, principal component analysis; Qm, mean absolute charge; RBN, rotatable bond number; TPSA, topological polar surface area.