Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors

Table 1 Detailed statistical summary of the COMFA and COMSIA models

Parameters	COMFA	COMSIA (SEHAD)
q ²	0.574	0.646
NOC	3	6
SEP	0.721	0.703
r ²	0.924	0.971
SEE	0.305	0.202
F value	97.079	116.467
LFO	0.565	0.661
r ² _pred	0.639	0.791
BS r ²	0.937	0.983
BS SD	0.026	0.012
Q ²	0.465	0.494
rm ²	0.786	0.801
Delta rm ²	0.182	0.045
CCC	0.797	0.909
Influence of different fields (%)
S	43.9	10.3
E	56.1	26.4
H	-	20.2
A	-	18.0
D	-	25.1

q ² cross-validated correlation coefficient, NOC optimum number of components, SEP standard error of prediction, r ² non-validated correlation coefficient, SEE standard error of estimation, F value F-test value, r ² _pred predictive r ^2, LOF leave out five, BS-r ² bootstrapping r ² mean, BS-SD bootstrapping standard deviation; Q ²: Progressive scrambling; Average rm ² for the dataset; Delta rm ² for the dataset, CCC concordance correlation coefficient, S steric, E electrostatic, H Hydrophobic, A acceptor, D donor

ISSN: 1752-0509