J Chem Inf Model - Automated recycling of chemistry for virtual screening and library design.

Tópicos

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Resumo

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.

Resumo Limpo

earli stage drug discoveri project need identifi number chemic divers attract compound hit compound typic found highthroughput screen campaign divers chemic librari use screen therefor import studi describ virtual highthroughput screen system call virtual librari system automat recycl valid synthet protocol avail start materi generat larg number virtual compound librari allow fast search generat librari use d fingerprint base screen method virtual librari link return virtual hit compound back experiment protocol quick assess synthet access hit system can use idea generat librari design enrich screen collect explor structureact landscap around specif activ compound

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