Robust optimization of SVM hyperparameters in the classification of bioactive compounds

Table 5 The average final accuracy values—global, obtained for a particular fingerprint and particular target

fingerprint/target	Bayes	Random	Grid search	SVMlight	libSVM
Global	0.889*	0.873	0.876	0.676	0.792
EstateFP	0.852*	0.832	0.833	0.690	0.763
ExtFP	0.907*	0.896	0.892	0.669	0.874
KlekFP	0.907*	0.890	0.891	0.669	0.730
MACCSFP	0.898*	0.878	0.880	0.683	0.828
PubchemFP	0.901*	0.886	0.894	0.669	0.808
SubFP	0.869*	0.856	0.864	0.677	0.749
5-HT\(_\text {2A}\)	0.871*	0.848	0.860	0.683	0.743
5-HT\(_\text {2C}\)	0.855*	0.825	0.772	0.568	0.717
5-HT\(_\text {6}\)	0.916*	0.915	0.933	0.814	0.862
5-HT\(_\text {7}\)	0.833*	0.819	0.819	0.675	0.714
CDK2	0.885*	0.881	0.870	0.664	0.768
M\(_\text{1}\)	0.858	0.846	0.897*	0.557	0.748
ERK2	0.959	0.961*	0.961*	0.931	0.942
AChE	0.889*	0.857	0.872	0.611	0.764
A\(_\text {1}\)	0.856	0.838	0.882*	0.564	0.720
alpha2AR	0.880*	0.873	0.872	0.563	0.725
beta1AR	0.914*	0.870	0.864	0.710	0.828
beta3AR	0.879	0.825	0.972*	0.545	0.722
CB1	0.881*	0.857	0.868	0.622	0.793
DOR	0.897*	0.884	0.872	0.599	0.814
D\(_\text {4}\)	0.849*	0.838	0.837	0.698	0.745
H\(_\text {1}\)	0.904*	0.879	0.691	0.548	0.801
H\(_\text {3}\)	0.938*	0.926	0.919	0.897	0.905
HIVi	0.938	0.946	0.967*	0.901	0.911
IR	0.939	0.937	0.956*	0.886	0.897
ABL	0.857*	0.836	0.840	0.587	0.733
HLE	0.867*	0.871	0.864	0.578	0.779

The highest values obtained among all strategies tested are marked with an asterisk sign

ISSN: 1758-2946