Virtual high-throughput screen

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. 

Transition metal (TM) systems present a fundamental dilemma for computational chemists. On the one hand, TM centers are often associated with relatively complicated electronic structures which appear to demand some form of quantum mechanical (QM) approach (1). On the other hand, all forms of QM are relatively compute intensive and are impractical for conformational searching, virtual high-throughput screening, or dynamics simulations... 

Virtual High-throughput Screen (vHTS) and Protein Selectivity... 

Seifert MH, Kraus J, Kramer B (2007) Virtual high-throughput screening ofmolecular databases. Curr Opin Drug Discov Devel 10(3) 298-307... 

D-QSAR models can be used as a virtual high-throughput screen to identify further potent ligands. 

Parker, C.N. and Bajorath, J. 2006. Toward unified compound screening strategies critical evaluation of error sources in experimental and virtual high-throughput screening. QSAR Comb. Sci. 25, 1153-1161. 

Seifert, M.H.J., Kraus, J., Kramer, B. Virtual high-throughput screening of molecular databases. Curr. Opin. Drug Discov. Devel. 2007,10, 298-307. 

Virtual library Virtual library is a database of structures and properties of molecules that may not even have been synthesized. Such a library is used to ensure high molecular diversity in the design of a synthetic combinatorial library or can even be used for virtual high throughput screening by applying QSAR analysis. 

Fig. 5.29 Rational scheme of computer-based hit identification and optimization (vHTS virtual high-throughput screening).

Pozzan, A. (2006) Molecular descriptors and methods for ligand based virtual high throughput screening in drug discovery. Current Pharmaceutical Design, 12 (17), 2099-2110. 

O. (2009) Docking, virtual high throughput screening and in sdico fragment-based drug design. Journal of Cellular and Molecular Medicine, 13, 238-248. 

Klon AE (2009) Bayesian modeling in virtual high throughput screening. Comb Chem High Throughput Screen 12 469-483... 

Before reviewing the existing applications of neural networks to combinatorial discovery, we offer brief descriptions of the key concepts in quantitative structure-activity relationships (QSAR), neural networks, and virtual high-throughput screening (VHTS). There are a substantial number of reviews of the applications of QSAR to chemistry and dmg design (2-13) and of applications of neural networks to chemistry (13-29), to which the reader is referred for more detailed discussions of these topics. 

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