title: Using reverse docking for target identification and its applications for drug discovery.
abstract: BACKGROUND
  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.
  
  
  METHODS
  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.
  
  
  CONCLUSIONS
  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.
authors.affiliation: a Department of Bio and Brain Engineering , KAIST , Daejeon , South Korea.
authors.forename: Aeri
authors.initials: A
authors.lastname: Lee
authors.affiliation: a Department of Bio and Brain Engineering , KAIST , Daejeon , South Korea.
authors.forename: Kyoungyeul
authors.initials: K
authors.lastname: Lee
authors.affiliation: a Department of Bio and Brain Engineering , KAIST , Daejeon , South Korea.
authors.forename: Dongsup
authors.initials: D
authors.lastname: Kim
mesh_terms: D016208:Databases, Factual; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D058492:Drug Repositioning; D064420:Drug-Related Side Effects and Adverse Reactions / Q000175:diagnosis; D006801:Humans; D008024:Ligands; D062105:Molecular Docking Simulation / Q000379:methods*; D058990:Molecular Targeted Therapy
chemical_list: D008024:Ligands
keywords: Reverse docking; binding pocket; drug discovery; target database; target identification