Knowledge based screen

Savchuk NP, Balakin KV. Data mining approaches for enhancement of knowledge-based content of de novo chemical libraries. In Alvarez H, Shoichet B, editors, Virtual screening in drug discovery. New York CRC Press, 2005. p. 121-49. 

Lyne PD, Kenny PW, Cosgrove DA, Deng C, Zabludoff S, Wendoloski JJ, Ashwell S. Identification of componnds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening. J Med Chem 2004 47 1962-8. 

The abundance of crystallographic information on the 3D structure of protein kinases, including knowledge of receptor-ligand complexes, has seen protein kinases feature consistently in datasets employed to both develop and evaluate methods for receptor-based screening. Indeed, the vast majority of literature surrounding protein kinases and receptor-based in silico... 

Lack of toxicity of prodrug, pro-moiety or fragment thereof Toxicity screens and knowledge-based design Limited in vivo relevance of screens incomplete knowledge... 

Simply pointing to the IDENTIFT hutton runs the rule system, which diagnoses the problem and provides advice on action to take to fix the life support system. The remainder of the screen is devoted to various switches and output windows that are used to build and debug the knowledge base. 

Stiefl, N. and Zahani, A. (2006) A knowledge-based weighting approach to hgand-based virtual screening. Journal of Chemical Information and Modeling 46 (2), 587-596. 

While large-scale systematic screening of natural (or synthetic) substances have yielded the bulk of modern pharmaceuticals, the use of more sophisticated knowledge-based approaches to drug discovery are now becoming increasingly routine. 

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