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Docking and chemoinformatic screens for new ligands and targets

Paper ID Volume ID Publish Year Pages File Format Full-Text
16492 42505 2009 8 PDF Available
Title
Docking and chemoinformatic screens for new ligands and targets
Abstract

Computer-based docking screens are now widely used to discover new ligands for targets of known structure; in the last two years alone, the discovery of ligands for more than 20 proteins has been reported. Recently, investigators have also turned to predicting new substrates for enzymes of unknown function, taking docking in a wholly new direction. Increasingly, the hit rates, the true-positives, and the false-positives from the docking screens are being compared to those from empirical, high-throughput screens, revealing the strengths, weaknesses, and complementarities of both techniques. The recent efflorescence of GPCR structures has made these quintessential drug targets available to structure-based approaches. Consistent with their ‘druggability’, the docking screens have returned high hit rates and potent molecules. Finally, in the last several years, an approach almost exactly opposite to docking has also appeared; this pharmacological network approach begins not with the structure of the target but rather those of drug molecules and asks, given a pattern of chemistry in the ligands, what targets may a particular drug bind to? This method, which returns to an older, pharmacology logic, has been surprisingly successful in predicting new ‘off-targets’ for established drugs.

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Publisher
Database: Elsevier - ScienceDirect
Journal: Current Opinion in Biotechnology - Volume 20, Issue 4, August 2009, Pages 429–436
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
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