In silico predictive

Flower DR. Towards in silico prediction of immunogenic epitopes. Trends Immunol 2003 24 667-74. 

Figure 11.2 A decision tree, based on an associated inflnence diagram, can help organize and integrate information about risks and the way in which research work buys better information that allows choice of the options most likely to succeed. This example describes the relationship between in silico predictions and in vitro assay results for the same compound structures.

Dearden JC. In silico prediction of drng toxicity. J Comput-Aid Mol Des 2003 17 119-27. 

Refsgaard HH, Jensen BF, Brockhoff PB, Padkjaer SB, Guldbrandt M and Christensen MS. In silico prediction of membrane permeability from calculated molecular parameters. J Med Chem 2005 48 805-11. 

Malkia A, Murtomaki L, Urtti A and Kontturi K. Drug permeation in biomembranes in vitro and in silico prediction and influence of physicochemical properties. Eur J Pharm Sci 2004 23 13-47. 

Lobell M and Sivarajah V. In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated pKa and AlogP98 values. Mol Divers 2003 7 69-87. 

Ecker GF and Noe CR. In silico prediction models for blood-brain barrier permeation. Curr Med Chem 2004 11 1617-28. 

Goodwin IT and Clark DE., In silico predictions of blood-brain barrier penetration considerations to keep in mind . J Pharmacol Exp Ther 2005. 

Ibarra RU, Edwards JS, Palsson BO. Escherichia coli K-12 undergoes adaptive evolution to achieve in silico predicted optimal growth. Nature 2002 420 186-9. 

Helma C (2005) In silico predictive toxicology the state-of-the-art and strategies to predict human health effects. Curr Opin Drug Discov Devel 8(1) 27—31... 

Boobis, A., Gundert-Remy, U., Kremers, P., Macheras, P., and Pelkonen, O., In silico prediction of ADME and pharmacokinetics Report of an expert meeting organised by COST B15, Eur. J. Pharm. Sci., 2002, 37, 183-193 in press. 

It is worth noting that, presently, in silico prediction of hERG liability is not considered in regulatory documents, although this is an area of intense investigation... 

Figure 12.1 The in silico prediction of the site of metabolism for Gefitinib and Fipronil, and the in silico prediction of MBI for 4-ipomelanol, showing the problematic molecular moiety.

Garg P, Verma J (2006) In silico prediction of blood-brain barrier permeability An artificial neural network model. J Chem Inf Model 46 289-297... 

Bergstrom CAS (2005) In silico predictions of drug solubility and permeability two rate-limiting barriers to oral drug absorption. Basic Clin Pharmacol Toxicol 96 156-161. 

Egan, J.E., Zlokarnik, G., and Grootenhuis, P.D.J., In silico prediction of drug safety despite progress there is abundant room for improvement, Drug Discov. Today Technol., 1, 381-387, 2004. 

Engkvist, O. and Wrede, P. High throughput, in silico prediction of aqueous solubility based on one- and two-dimensional descriptors./. Chem. Inf Comput. Sci. 2002, 42, 1247-1249. 

Dobler, M., Till, M.A., and Vedani, A. From crystal stmctures and their analysis to the in silico prediction of toxic phenomena. Helv. Chim. Acta 2003, 86, 1554-1568. 

Antunes, J.E., Freitas, M.P., da Cunha, E.F.F., Ramalho, T.C., Rittner, R. In silico prediction of novel phosphodiesterase type-5 inhibitors derived from sildenafil, vardenafil and tadalafil. Bioorg. Med. Chem. 2008, 16, 7599-606. 

Moda, T.L., Montanari, C.A., Andricopulo, A.D. In silico prediction of human plasma protein binding using hologram QSAR. Lett. Drug Des. Discov. 2007, 4, 502-9. 

Cerep also provides modeling tools and models for in silico prediction of new compounds. In vitro metabolism data are described in Table 12. 

Keseru, G. M. (2001) A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism. J. Comput. Aid. Molec. Design 15, 649-657. 

In contrast fast in silico predictive tools for log P and log D (using estimated pKa values) from the 2D molecular structures can be very useful to enrich the molecular... 

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