International Journal of Medicinal Chemistry / 2012 / Article / Tab 1

Research Article

AutoGPA: An Automated 3D-QSAR Method Based on Pharmacophore Alignment and Grid Potential Analysis

Table 1

Statistics of ten AutoGPA models based on the training set.

ModelOverlapPH4NOCGridsMSE

146.91RRRd6280.0920.9230.760
246.45RRHa7160.1410.8820.731
346.44RRHd4280.2140.8210.724
446.83RRda4220.1740.8540.695
546.91RRRa4170.2180.8180.675
646.84RRHd3210.2520.7890.661
746.27RHda4250.2010.8320.660
846.49RRda3190.2330.8050.650
946.92RRRd3260.2490.7910.626
1046.41RHda5190.1920.8390.612

CoMFA*50.3540.9070.737

Overlap: atomic overlapping score in pharmacophore-based alignment.
PH4: pharmacophore feature labels; R: aromatic or π-ring center, H: hydrophobic, d: projected donor, a: projected acceptor.
NOC: number of components.
Grids: number of grid points for QSAR model.
MSE: mean squared error.
: correlation coefficient.
: predictive coefficient in leave-one-out cross-validation.
*The CoMFA model obtained by Abdul-Hameed et al. [8].

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