Ligand-based in silico screening

A. Structnral keys and ID hngerprints A. Ligand-based in silico screening REFERENCES... 

If structural information of the protein target is available, e.g., a crystal structure, in silico screening of huge virtual compound libraries can be conducted by the use of docking simulations. Based on identified primary hits, structural variations of the ligand can be evaluated by computational modeling of the ligand-protein complex. 

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... 

In nonfavorable cases, HTS, meaning the screening of the full compound deck, remains the only option. In favorable cases, both ligand- and structure-based in silico hits lists can be compiled using a variety of VS methods (24-26). 

Sivanesan D, Rajnarayanan RV, Doherty J, Pattabiraman N (2005) In-silico screening using flexible ligand binding pockets a molecular dynamics-based approach. J Comput-Aided Mol Des 19(4) 213-228. doi 10.1007/sl0822-005-4788-9... 

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