A novel descriptor based on atom-pair properties

Table 2 Averaged weights after the GA optimization for each evaluation set

Feature	Initial weight^a	MUTAG	PTC-MM	PTC-FM	PTC-MR	PTC-FR	BBB	BIO	BZR	COX2	DHFR	ER
Period	0.927	0.869	0.912	0.907	0.885	0.925	0.947	0.893	0.866	0.860	0.899	0.878
Family	0.400	0.408	0.436	0.359	0.337	0.353	0.460	0.418	0.460	0.426	0.355	0.393
Single bonds	0.370	0.323	0.329	0.354	0.286	0.325	0.369	0.439	0.361	0.312	0.301	0.359
Double bonds	0.013	0.055	0.061	0.068	0.045	0.052	0.058	0.056	0.055	0.071	0.049	0.056
Triple bonds	0.504	0.519	0.527	0.490	0.491	0.535	0.510	0.498	0.477	0.491	0.495	0.479
Aromatic bonds	0.931	0.925	0.923	0.931	0.965	0.906	0.886	0.874	0.878	0.924	0.927	0.910
Part of a ring	0.340	0.303	0.317	0.361	0.387	0.360	0.357	0.336	0.417	0.316	0.341	0.338
pKa	0.688	0.650	0.688	0.689	0.707	0.705	0.660	0.687	0.696	0.703	0.645	0.719
Parts of a ring	0.264	0.307	0.242	0.267	0.292	0.250	0.264	0.284	0.299	0.274	0.311	0.281
Bonds between the atoms	0.013	0.098	0.053	0.045	0.073	0.054	0.088	0.051	0.102	0.108	0.106	0.096
cis/trans	0.925	0.945	0.900	0.909	0.890	0.907	0.936	0.921	0.927	0.919	0.910	0.913

^aThe weights were roughly calculated using a PTC_FM set before the evaluation was started