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BibliographyΒΆ

[Dallal-2001]
G.E. Dallal
The Little Handbook of Statistical Practice, 2001, accessed May 2011,
[DOCK]
[Grant-1995]
J.A. Grant and B.T. Pickup,
A Gaussian Description of Molecular Shape,
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[Grant-1996]
J.A. Grant, M.A. Gallardo and B.T. Pickup,
A fast method of molecular shape comparison. A simple application of a Gaussian description of molecular shape,
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[Grant-1997]
J.A. Grant and B.T. Pickup,
Gaussian Shape Methods,
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[GRID]
[Hawkins-2007]
Hawkins, P.C.D.; Skillman, A.G. and Nicholls, A.,
Comparison of Shape-Matching and Docking as Virtual Screening Tools, Journal of Medicinal Chemistry, Vol. 50, pp. 74-82, 2007.
[Huang-2006]
N. Huang, B.K. Shoichet and J.J. Irwin,
Benchmarking Sets for Molecular Docking
Journal of Medicinal Chemistry , Vol. 49, pp. 6789-6801, 2006, accessed May 2011,
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A.N. Jain and A. Nicholls,
Recommendations for Evaluation of Computational Methods
Journal of Computer-Aided Molecular Design, Vol. 22, pp. 133-139, 2008.
[MillsDean-1996]
J.E.J. Mills and P.M. Dean,
Three-dimensional hydrogen-bond geometry and probability information from a crystal survey,
Journal of Computer-Aided Molecular Design, Vol. 10, pp. 607, 1996.
[Nicholls-2008]
A. Nicholls,
What do we know and when do we know it?
Journal of Computer-Aided Molecular Design, Vol. 22, pp. 239-255, 2008.
[Nicholls-2010]
A. Nicholls, G.B. McGaughey, R.P. Sheridan, A.C. Good, G. Warren, M. Mathieu, S.W. Muchmore, S.P. Brown, J.A. Grant, J.A. Haigh, N. Nevins, A.N. Jain, and B. Kelley
Molecular Shape and Medicinal Chemistry: A Perspective
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[Pascal-2009]
Interactive Pascal’s Triangle
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[PDB]
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1C2D, 1C5T, 1F0T, 1G3D, 1G3E, 1GHZ, 1GJ6, 1H4W, 1J17, 1K1I, 1K1L, 1K1N, 1PPC, 1QB1, 1QB6, 1QB9, 1QBN, 1QBO, 1TNI
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[Sykes-2008]
M.J. Sykes, R.A. McKinnon & J.O. Miners,
Prediction of Metabolism by Cytochrome P450 2C9: Alignment and Docking Studies of a Validated Database of Substrates
Journal of Medicinal Chemistry, Vol 51, pp. 780-791, 2008.
[Virtanen-2010]
Virtanen, S.I; Pentikainen, O.T.
Efficient Virtual Screening using Multiple Protein Conformations Described as Negative Images of the Ligand-Binding Site.
Journal of Chemical Information and Modeling, Vol 50, pp. 1005-1011 2010.
[Wikipedia-pValue]
P-value
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[ROC]
J.A. Hanley & B.J. McNeil
The meaning and use of the area under a receiver operating characteristic (ROC) curve
Radiology, Vol. 143, pp. 29-36 1982