Virtual screening drug design/discovery

Computational chemistry provides an array of valuable tools for in silico drug design and virtual screening, and it continues to expand its role in modern drug discovery. Computer molecular modeling, molecular graphic representations, and easy-to-access structural... 

Klebe G. Virtual screening An alternative or complement to high throughput screening. Perspectives in Drug Discovery and Design 2000 20 9 (preface). 

It should be pointed out that one is focused on properties of molecules in the absence of the receptor in contrast to the detailed focus on the complex in drug design studies. Many approaches to similarity fail to even consider chirality, a common discriminator of receptors. For a recent overview of the current status of virtual screening in lead discovery, see the review by Oprea and Matter [82]. 

Drug design, based on crystal structures of target incorporated with substrate or inhibitor (primarily for enzymes). More useful for lead optimization than for primary discovery. Can be configured to serve as electronic ( virtual ) random screen. 1980s-present. 

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