Using reverse docking for target identification and its applications for drug discovery

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Introduction: In contrast to traditional molecular docking, inverse or reverse docking is used for identifying receptors for a given ligand among a large number of receptors. Reverse docking can be used to discover new targets for existing drugs and natural compounds, explain polypharmacology and the molecular mechanism of a substance, find alternative indications of drugs through drug repositioning, and detecting adverse drug reactions and drug toxicity. Areas covered: In this review, the authors examine how reverse docking methods have evolved over the past fifteen years and how they have been used for target identification and related applications for drug discovery. They discuss various aspects of target databases, reverse docking tools and servers. Expert opinion: There are several issues related to reverse docking methods such as target structure dataset construction, computational efficiency, how to include receptor flexibility, and most importantly, how to properly normalize the docking scores. In order for reverse docking to become a truly useful tool for the drug discovery, these issues need to be adequately resolved
Publisher
TAYLOR & FRANCIS LTD
Issue Date
2016
Language
English
Article Type
Review
Keywords

POTENTIAL ANTINEOPLASTIC TARGETS; PROTEIN INVERSE DOCKING; MOLECULAR DOCKING; WEB SERVER; FUNCTIONAL COMPONENTS; ANTICANCER ACTIVITY; FLEXIBLE DOCKING; BINDING MODE; HELA-CELLS; VALIDATION

Citation

EXPERT OPINION ON DRUG DISCOVERY, v.11, no.7, pp.707 - 715

ISSN
1746-0441
DOI
10.1080/17460441.2016.1190706
URI
http://hdl.handle.net/10203/212167
Appears in Collection
BiS-Journal Papers(저널논문)
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