Screening in silico

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

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. 

Schuffenhauer A, Zimmermann J, Stoop R,van derVyver JJ, Lecchini S, Jacoby E. An ontology for pharmaceutical ligands and its application for in silico screening and library design. J Chem Inf Comput Sci 2002 42 947-55. 

Langer T, Eder M, Hoffmann RD, Chiba P and Ecker GF. Lead identification for modulators of multidrug resistance based on in silico screening with a phar-macophoric feature model. Arch Pharm (Weinheim) 2004 337 317-27. 

We have developed a two-step procedure for in silico screening of compound libraries based on biopharmaceutical property estimation linked to a mechanistic... 

In Silico Screening of Host Defense Peptides through Virtual Screening... 

Singh, J., Vlijmen, H.V., Liao, Y., Lee, W.-C., and Cornebise, M. Identification of potent and novel a4bl antagonists using in silico screening. /. Med. Chem. 

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

In Chapter 5, Prof Didier Rognan from the University Louis Pasteur of Strasbourg elaborates on the basis of the GPCR target family, a concept for the in silico screening of the protein structure repertoire and of protein families in general. 

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