Table 2 Experimental pIC₅₀ (pIC_50Exp), predicted pIC₅₀ (pIC_50Pred), and residual (Res = pIC_50Exp − pIC_50Pred) values for the training and test sets compounds based on the Py-CoMFA models built using steric field, 2 Å grid spacing, and the Kennard-Stone training and test sets splitting method, as probe atoms Csp³ (charge = + 1), H (charge = + 1), and Osp³ (charge = − 1).

From: Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors

Classes	pIC_50Exp	Csp³ (+ 1)		Osp³ (− 1)		H (+ 1)
Classes	pIC_50Exp	pIC_50Pred	Res	pIC_50Pred	Res	pIC_50Pred	Res
Chromones
1a	5.854	5.858	− 0.004	5.837	0.017	5.911	− 0.057
*1b	5.046	5.757	− 0.712	5.716	− 0.670	5.805	− 0.759
1c	5.310	5.308	0.002	5.369	− 0.059	5.269	0.041
1d	5.260	5.265	− 0.006	5.233	0.027	5.254	0.006
Pyrimidines
2a	4.921	4.918	0.003	4.918	0.003	4.611	0.310
2b	4.000	4.005	− 0.005	4.042	− 0.042	3.992	0.008
2c	4.000	4.019	− 0.019	3.973	0.027	4.054	− 0.054
2d	4.000	3.980	0.020	3.984	0.016	4.128	− 0.128
*2e	4.000	4.338	− 0.338	4.382	− 0.382	4.462	− 0.462
*2f	4.328	4.786	− 0.458	4.755	− 0.427	5.059	− 0.731
Phenylhydrazines
3a	4.921	4.925	− 0.004	4.874	0.047	4.903	0.018
3b	4.921	4.936	− 0.015	4.924	− 0.003	4.800	0.121
3c	4.420	4.429	− 0.009	4.436	− 0.016	4.542	− 0.122
3d	4.000	3.994	0.006	3.990	0.010	4.165	− 0.165
3e	4.000	3.990	0.010	4.001	− 0.001	4.120	− 0.120
3f	4.432	4.433	− 0.009	4.415	0.017	4.310	0.122
Cinnamides
4a	5.161	5.148	0.014	5.148	0.013	5.158	0.003
4b	5.252	5.266	− 0.014	5.107	0.145	5.156	0.096
*4c	5.745	5.726	0.019	5.808	− 0.063	5.615	0.130
*4d	5.187	5.639	− 0.452	5.579	− 0.392	5.527	− 0.340
4e	5.602	5.668	− 0.066	5.734	− 0.132	5.587	0.015
*4f	4.745	4.741	0.003	4.920	− 0.175	5.109	− 0.364
*4g	5.046	4.974	0.072	5.055	− 0.009	5.060	− 0.014
4h	5.886	5.811	0.075	5.791	0.095	5.543	0.343
*4i	5.398	4.841	0.557	4.585	0.813	4.508	0.890
4j	5.260	5.269	− 0.010	5.248	0.012	5.320	− 0.060
4k	5.620	5.624	− 0.004	5.627	− 0.007	5.493	0.127
Cinnamic esters
5a	5.553	5.565	− 0.012	5.567	− 0.014	5.670	− 0.117
5b	5.523	5.503	0.020	5.481	0.042	5.664	− 0.141
5c	5.721	5.730	− 0.009	5.682	0.039	5.769	− 0.048
5d	3.699	3.696	0.003	3.720	− 0.021	3.524	0.175
5e	4.444	4.439	0.004	4.432	0.012	4.502	− 0.058
*5f	5.678	4.822	0.855	4.860	0.818	4.396	1.282
Cinnamic acid
6	5.824	5.808	0.016	5.877	− 0.053	5.773	0.051

Res = Residuals *Test set compounds.

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