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. Author manuscript; available in PMC: 2010 Oct 15.

Published in final edited form as: J Mol Model. 2009 May 14;15(12):1463–1479. doi: 10.1007/s00894-009-0498-x

Table 5.

CoMSIA Models for 51 Substituted Maleimides from the Binding Modes 1 and 2.

				Cross- validation		Fitted		Contribution

Eq	Fields	N^a	L^b	SE(cv)	R²(cv)	SE	R²	Ster	Elec	Hydrophob
Binding Mode 1

3	Steric+Electrostatic	51	3	0.835	0.414	0.550	0.746	25%	75%
		51	2	0.853	0.375	0.621	0.668	25%	75%
		51	1	0.912	0.271	0.735	0.527	26%	74%
4	Ster+Elec+Hydrophob	51	3	0.839	0.408	0.557	0.739	18%	52%	30%
		51	2	0.864	0.360	0.622	0.668	17%	51%	32%
		51	1	0.913	0.270	0.755	0.500	16%	46%	38%

Binding Mode 2

5	Steric+Electrostatic	51	2	0.915	0.281	0.638	0.650	22%	78%
		51	1	0.971	0.174	0.737	0.525	22%	78%
6	Ster+Elec+Hydrophob	51	2	0.921	0.272	0.603	0.688	14%	54%	31%
		51	1	0.951	0.208	0.758	0.496	13%	47%	40%

^a

Number of compounds used in the model.

^b

Number of components in the model.