In silica screening

The term virtual screening or in silica screening is defined as the selection of compounds by evaluating their desirability in a computational model [17]. The desirability comprises high potency, selectivity, appropriate pharmacokinetic properties, and favorable toxicology. 

Langer T, Wolber G. Virtual combinatorial chemistry and in silica screening efficient tools for lead structure discovery Pure Appl Chem 2004 76 991-6. 

Singh J, van Vlijmen H, Liao Y, Lee WC, Cornebise M, Harris M, Shu I, Gill A, Cuervo JH, Abraham WM, Adams SP. Identification of potent and novel a4pi antagonists using in silica screening. J Med Chem 2002 45 2988-93. 

In silica Screening of the Protein Structure Repertoire and of Protein Families... 

The number of compounds that can be screened by NMR is limited to about lO -KF depending on the technology used - much lower than for HTS and in silica screening methods (KF-KF compounds). Hence, it is not the number of compounds that makes NMR an attractive method, but rather the possibility to use fragment-based screening. 

CHAPTER 10 In Silica Screening Hit Finding from Database Mining... 

Over the years, the pharmaceutical industry has learned to accept that in silica screening methods indeed can be an efficient complement to to the point that they have... 

Krovat, E. M., Fruhwirth, K. H., Langer, T. Pharmacophore identification, in silica screening, and virtual library design for inhibitors of the human factor Xa. J. Chem Inform. Model. 2005, 45, 146-159. 

Vogt, M. and Bajorath, J. (2007b) Introduction of an information-theoretic method to predict recovery rates of active compormds for Bayesian in silica screening theory and screening trials./, Chem. Inf. Model, 47, 337-341. 

In silica screening of compound databases is currently one of the most popular chemoinformatics applications in pharmaceutical research. A wide spectrum of methods has been, and continues to be, developed. 

Hammad, A.M.A. and Taha, M.O. (2009) Pharmacophore modeling, quantitative structure-activity relationship analysis, and shape-complemented in silica screening allow access to novel influenza neuraminidase inhibitors. Journal of Chemical Information and Modeling, 49, 978-996. 

Pencheva, T., Lagorce, D., Pajeva, I., Villoutreix, B.O., and Miteva, M.A. (2008) AMMOS automated molecular mechanics optimization tool for in silica screening. BMC Bioinformatics, 9, 438. 

Keywords Dmg discovery, FAST-NMR, In silica screening, Ligand affinity screens, Molecular docking. Nuclear magnetic resonance, Virtual screening... 

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