Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors

Table 5

QSAR statistics of significant equations.

Equation no.	Equation	R	𝑅^2	𝑅^2adj	F	s	p	𝑄^2LOO	SDEP	PRESS	𝑆PRESS	𝑄^2LNO	n
(5)	p𝐾i =8.47 (±0.33)−12.96 (±4.99)HD +; 19.98 (±4.47)C-S5+0.43 (±0.12)log P; −0.34 (±0.12) C-S4	0.90	0.80	0.75	14.6095	0.5272	0.0001	0.70	0.5883	6.3052	0.5761	0.63	19
(6)	p𝐷2= 7.69 (±0.11)−15.89 (±2.18)C-S4 +; 7.97(±2.36)C-S5	0.92	0.84	0.81	26.6280	0.3654	0.0001	0.73	0.4522	2.3390	0.4242	0.70	13
(15)	p𝐴2 = 6.49 (±0.24) + 15.60 (±6.74) C-S6; + 0.01(±0.001) Δ𝐻F+ 0.45 (±0.17) log P	0.88	0.78	0.72	14.0194	0.5934	0.0003	0.57	0.7633	8.6092	0.7335	0.55	16

𝑅²_adj: the adjusted squared correlation coefficient; 𝑄²_LOO and 𝑄²_LNO: the squared correlation coefficients of the LOO and LNO validation procedures, respectively; SDEP: the standard deviation of error of prediction; PRESS: the predicted residual sum of squares; 𝑆_PRESS: the standard deviation based on PRESS.