[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.
[Dallal-2001]G.E. Dallal The Little Handbook of Statistical Practice, 2001, accessed May 2011, (online:
[Grant-1995]J.A. Grant and B.T. Pickup, A Gaussian Description of Molecular Shape, Journal of Physical Chemistry, Vol. 99, pp. 3503-3510, 1995.
[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, Computational Chemistry, Vol. 17, pp. 1653–1666, 1996.
[Grant-1997]J.A. Grant and B.T. Pickup, Gaussian Shape Methods, Computer Simulation of Biomolecular Systems, Vol 3, 1997.
[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, (online:
[Jain-2008]A.N. Jain and A. Nicholls, Recommendations for Evaluation of Computational Methods Journal of Computer-Aided Molecular Design, Vol. 22, pp. 133-139, 2008.
[Rocs-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 Journal of Medicinal Chemistry, Vol. 53 (10), pp. 3862-3886, 2010.
[Pascal-2009]Interactive Pascal’s Triangle Ask Dr. Math, Drexel University, accessed May 2011, (online:
[Rocs-PDB]Protein Databank, accessed May 2011, (online:
[PDB-IDs]1C2D, 1C5T, 1F0T, 1G3D, 1G3E, 1GHZ, 1GJ6, 1H4W, 1J17, 1K1I, 1K1L, 1K1N, 1PPC, 1QB1, 1QB6, 1QB9, 1QBN, 1QBO, 1TNI Protein Databank, accessed May 2011, (online:
[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 Wikipedia, accessed May 2011, (online:
[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