QSAR, QSTR, and molecular docking studies of the anti-proliferative activity of phenylpiperazine derivatives against DU145 prostate cancer cell lines

Beni-Suef University Journal of Basic and Applied Sciences

Table 4 External validation of the built model

Molecule	Y_exp.	Y_pred.	(Y_exp. − Y_pred.)	(Y_exp. − Y_pred.)²	(Y_exp. − \( \overline{\boldsymbol{Y}} \)_train.)	(Y_exp. − \( \overline{\boldsymbol{Y}} \)_train.)²
1	5.0079	4.8446	0.1633	0.02667	0.0045	0.000020
6	4.9952	4.8272	0.1680	0.02822	− 0.0082	0.000067
7	5.1938	4.9735	0.2203	0.04853	0.1904	0.036252
8	4.5533	4.6312	− 0.0779	0.00607	− 0.4501	0.202590
16	5.0362	4.8410	0.1952	0.03810	0.0328	0.001076
17	5.2708	4.6867	0.5841	0.34117	0.2674	0.071503
26	5.0585	5.0349	0.0236	0.00056	0.0551	0.003036
29	6.0809	5.5371	0.5438	0.29572	1.0775	1.161006
31	5.6498	5.1371	0.5127	0.26286	0.6464	0.417833
35	6.0655	5.8044	0.2611	0.06817	1.0621	1.128056
37	4.6763	5.0227	− 0.3464	0.11999	− 0.3271	0.106994
	∑(Y_exp. − Y_pred.)² = 1.23606			\( \sum {\left({Y}_{\exp .}-{\overline{Y}}_{\mathrm{train}}\right)}^2=3.128433 \)
	\( {\displaystyle \begin{array}{c}\therefore {R^2}_{\mathrm{ext}}=1\\ {}-\frac{1.23606}{3.128433}\\ {}=0.6049\end{array}} \)