QSAR Study of (5-Nitroheteroaryl-1,3,4-Thiadiazole-2-yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents

Table 5

Observed and predicted values of pIC₅₀ according to different methods.

pIC50 (calc.)					pIC50 (calc.)
N°	pIC50 (obs.)	MLR	MNLR	ANN	N°	pIC50 (obs.)	MLR	MNLR	ANN
1	4.932	4.573	4.535	4.922	19	4.592	4.755	4.734	4.940
2	4.969	4.741	4.724	4.793	20	5.029	4.959	5.007	4.504
	4.880	4.497	4.576	4.713	21	4.797	4.631	4.703	3.690
	4.581	4.718	4.704	4.865	22	3.983	4.444	4.563	4.115
5	4.717	4.242	4.278	4.828	23	3.955	4.019	4.098	4.120
6	4.921	4.679	4.651	4.607	24	4.638	4.140	4.268	5.163
7	4.882	4.722	4.729	4.276	25	4.482	4.199	4.329	4.432
8	4.602	4.969	4.999	4.534	26	5.000	4.821	4.859	4.645
9	4.463	4.930	4.809	4.366	27	4.959	4.342	4.377	5.024
	4.222	4.916	4.794	5.324	28	4.482	4.685	4.537	4.390
	4.618	4.908	4.786	4.471	29	5.046	4.479	4.354	4.030
12	4.549	4.775	4.773	4.718	30	4.097	4.448	4.359	4.114
13	4.624	4.864	4.788	4.894	31	4.022	4.156	4.290	3.138
14	4.608	4.906	4.772	5.012	32	4.031	4.136	4.265	4.940
15	4.983	4.749	4.721	4.833	33	3.155	3.471	3.236	4.504
16	4.693	4.632	4.717	4.116	34	3.222	3.739	3.560	2.409
	4.748	4.585	4.677	4.975	35	4.143	4.436	4.497	4.216
	4.367	4.936	4.847	4.408	36	4.319	4.254	4.365	4.231

set.