Table 5.

The six descriptors in the final neural network, their relative importance (RI %) calculated using Garson's algorithm, their overall connection weights and directions of effect calculated using the randomized connection weight approach by Olden & Jackson (40) and the results from the leave one descriptor out analysis.

Input	Descriptor	Relative Importance (RI %)	Overall Connection Weight	Direction of Effect	Leave one descriptor out analysis
					%AAD	# of misclassifications
D1	Average 1-electron reactivity index for a C atom	4.09	-0.50	negative	22.9	4
D2	Minimum 1-electron reactivity index for a O atom	21.73	-0.58	negative	29.2	6
D3	Max atomic orbital electronic population	33.29	-0.18	negative	21.3	4
D4	Kier&Hall index (order 1)	19.64	2.72	positive	36.9	5
D5	RNCS Relative negative charged SA (SAMNEG*RNCG) [Zefirov's PC]	6.05	0.64	positive	23.3	4
D6	Tot dipole of the molecule	15.20	-1.70	negative	28.0	4