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J Chem Inf Model. 2012 Jul 23;52(7):1777-86. doi: 10.1021/ci300157m. Epub 2012 Jul 2.

Automated recycling of chemistry for virtual screening and library design.

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Discovery Sciences Computational Sciences, AstraZeneca R&D, Pepparedsleden 1, S-43183 Mölndal, Sweden.


An early stage drug discovery project needs to identify a number of chemically diverse and attractive compounds. These hit compounds are typically found through high-throughput screening campaigns. The diversity of the chemical libraries used in screening is therefore important. In this study, we describe a virtual high-throughput screening system called Virtual Library. The system automatically "recycles" validated synthetic protocols and available starting materials to generate a large number of virtual compound libraries, and allows for fast searches in the generated libraries using a 2D fingerprint based screening method. Virtual Library links the returned virtual hit compounds back to experimental protocols to quickly assess the synthetic accessibility of the hits. The system can be used as an idea generator for library design to enrich the screening collection and to explore the structure-activity landscape around a specific active compound.

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