. Author manuscript; available in PMC: 2012 Aug 1.

Published in final edited form as: Bioorg Med Chem. 2011 Jun 16;19(15):4552–4561. doi: 10.1016/j.bmc.2011.06.026

Table 2.

Contribution of CoMSIA molecular descriptors for rigid and flexible models employing structures of training dataset compounds and respective biological activities.

	Rigid Alignment		Flexible Alignment

	L. amazonensis	L. donovani	L. amazonensis	L. donovani

Steric	0.15	0.14	0.13	0.13
Electrostatic	0.11	0.08	0.14	0.15
Hydrophobic	0.47	0.43	0.33	0.34
H-Donor	0.15	0.21	0.20	0.21
H-Acceptor	0.12	0.14	0.20	0.17