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Drug Discov Today. 2017 Dec;22(12):1792-1799. doi: 10.1016/j.drudis.2017.08.004. Epub 2017 Aug 23.

Structural coverage of the proteome for pharmaceutical applications.

Author information

1
Cyclica Inc., 18 King Street East, Suite 810, Toronto, Ontario M5C 1C4, Canada.
2
Cyclica Inc., 18 King Street East, Suite 810, Toronto, Ontario M5C 1C4, Canada. Electronic address: Andreas.Windemuth@cyclicarx.com.

Abstract

Structure-based computational drug discovery efforts have traditionally focused on the structure of a single, well-known drug target. Important applications, such as target deconvolution and the analysis of polypharmacology, require proteome-scale molecular docking and have been inaccessible to structure-based in silico approaches. One important reason for this inaccessibility was that the structure of most proteins was not known. Lately, this 'structure gap' has been closing rapidly, and proteome-scale molecular docking seems within reach. Here, we survey the current state of structural coverage of the human genome and find that coverage is truly proteome-wide, both overall and in most pharmaceutically relevant categories of proteins. The time is right for structure-based approaches to target deconvolution and polypharmacology.

PMID:
28843631
DOI:
10.1016/j.drudis.2017.08.004
[Indexed for MEDLINE]
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