High-throughput docking

Key words Structure-based library design, drug discovery, docking, high-throughput screening, combinatorial chemistry. 

Alvarez JC. High-throughput docking as a source of novel drug leads. Curr Opin Chem Biol 2004 8 365-70. 

R, Samuels HH. Discovery of diverse thyroid hormone receptor antagonists by high-throughput docking. Proc Natl Acad Sci USA 2003 100 7354-9. 

Vangrevelinghe E, Zimmermann K, Schoepfer J, Portmann R, Fabbro D, Furet P. Discovery of a potent and selective protein kinase CK2 inhibitor by high-throughput docking. J Med Chem 2003 46 2656-62. 

Doman TN, McGovern SL, Witherbee BJ, Kasten TP, Kurumbail R, Stallings WC, Connolly DT, Shoichet BK. Molecular docking and high throughput screening for novel inhibitors of protein tyrosine phosphatase IB. J Med Chem 2002 45 2213-21. 

High Throughput Docking as a Virtual Screening Tool... 

HIGH THROUGHPUT DOCKING AS A VIRTUAL SCREENING TOOL... 

Abagyan, R., Totrov, M. High-throughput docking for lead generation. Curr. Opin. Chem. Biol. 2001, 5(4), 375-382. 

Furet et al. described the discovery of a novel, potent and selective kinase CK2 inhibitor by a high-throughput docking protocol [250]. A large subset of the Novartis corporate database with 400 000 compounds was flexibly docked using DOCK 4.01 [93, 117]... 

Diller, D.J. and Merz, K.M. )r. High throughput docking for library design and library prioritization. Proteins Struct., Fund. Genet. 2001, 43, 113-124. 

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