A Network Pharmacology-Based Approach to Investigate the Novel TCM Formula against Huntington’s Disease and Validated by Support Vector Machine Model

Table 3

PLS analysis and validation of several CoMFA and CoMSIA models.

Parameter		ONC	r^2	SEE	F ratio
CoMFA	0.536	6	0.941	0.189	64.014
CoMSIA
S	0.469	6	0.858	0.294	24.072
H	0.513	5	0.915	0.221	53.863
D	0.525	6	0.748	0.391	11.886
A	0.477	10	0.864	0.315	12.741
S+H	0.501	5	0.925	0.209	61.907
S+D	0.545	6	0.854	0.298	23.397
S+A	0.471	6	0.906	0.239	38.434
H+D	0.557	6	0.952	0.171	79.12
H+A	0.527	5	0.913	0.225	52.684
D+A	0.509	4	0.854	0.286	38.084
S+H+D	0.564	6	0.955	0.166	84.237
S+H+A	0.505	8	0.967	0.141	118.495
S+D+A	0.529	5	0.882	0.262	37.55
H+D+A	0.521	6	0.957	0.161	89.404
S+H+D+A	0.534	6	0.957	0.162	89.264

Selected model.
: correlation coefficient (cross-validation).
r²: correlation coefficient (non-cross-validation).
ONC: optimal number of components.
SEE: standard error of estimate.
F ratio: F-test value.
S: steric.
H: hydrophobic.
D: hydrogen bond donor.
A: hydrogen bond acceptor.
Filed proportion (S+H+D+A): S: 10.1%; H: 36.3%; D: 21.1%; A: 32.5%.