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. 2011 Mar;25(3):197-201.
doi: 10.1007/s10822-010-9403-z. Epub 2010 Nov 26.

Rethinking 3D-QSAR

Richard D Cramer  1
Affiliations

Rethinking 3D-QSAR

Richard D Cramer. J Comput Aided Mol Des. 2011 Mar.

Abstract

The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.

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Figures

Fig. 1
Fig. 1
Generation of a very simple excerpt from an imaginary QSAR input table
Fig. 2
Fig. 2
Example of the pose variations among structurally constant atoms that docking of structures varying only in their terminal groups can produce
See this image and copyright information in PMC

References

    1. Golbraikh A, Tropsha A. J Mol Graphics Model. 2002;20:269–276. doi: 10.1016/S1093-3263(01)00123-1. - DOI - PubMed
    1. Doweyko A (2004) J Comp Aided Mol Des 18:587–596 - PubMed
    1. Maggiora GM. J Chem Inf Model. 2006;46:1535. doi: 10.1021/ci060117s. - DOI - PubMed
    1. Johnson SR. J Chem Inf Model. 2006;48:25–26. doi: 10.1021/ci700332k. - DOI - PubMed
    1. Doweyko A. Idrugs. 2008;11:894–899. - PubMed

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