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G.E. Dallal
The Little Handbook of Statistical Practice, 2001, accessed May 2011,
J.A. Grant and B.T. Pickup,
A Gaussian Description of Molecular Shape,
Journal of Physical Chemistry, Vol. 99, pp. 3503-3510, 1995.
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A fast method of molecular shape comparison. A simple application of a Gaussian description of molecular shape,
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J.A. Grant and B.T. Pickup,
Gaussian Shape Methods,
Computer Simulation of Biomolecular Systems, Vol 3, 1997.
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.
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,
A.N. Jain and A. Nicholls,
Recommendations for Evaluation of Computational Methods
Journal of Computer-Aided Molecular Design, Vol. 22, pp. 133-139, 2008.
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.
A. Nicholls,
What do we know and when do we know it?
Journal of Computer-Aided Molecular Design, Vol. 22, pp. 239-255, 2008.
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.
Interactive Pascal’s Triangle
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Protein Databank, accessed May 2011,
1C2D, 1C5T, 1F0T, 1G3D, 1G3E, 1GHZ, 1GJ6, 1H4W, 1J17, 1K1I, 1K1L, 1K1N, 1PPC, 1QB1, 1QB6, 1QB9, 1QBN, 1QBO, 1TNI
Protein Databank, accessed May 2011,
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, 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.
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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