title: Network measures for chemical library design.
abstract: In this overview, we examine recent developments in network approaches to drug design. A brief overview of networks is followed by a discussion of how chemical similarity networks and their properties address challenges in drug design. Multiple methods used to assess or enhance chemical diversity for early-stage drug discovery are discussed, as well as methods that can be used for drug repositioning and ligand polypharmacology.
authors.affiliation: Department of Chemistry, Shiv Nadar University, Dadri, Gautam Budh Nagar, U.P., 201314, India; Center for Informatics, Shiv Nadar University, Dadri, Gautam Budh Nagar, U.P., 201314, India.
authors.forename: Nagamani
authors.initials: N
authors.lastname: Sukumar
authors.forename: Michael P
authors.initials: MP
authors.lastname: Krein
authors.forename: Ganesh
authors.initials: G
authors.lastname: Prabhu
authors.forename: Sudeepto
authors.initials: S
authors.lastname: Bhattacharya
authors.forename: Subhabrata
authors.initials: S
authors.lastname: Sen
mesh_terms: D015195:Drug Design; D055808:Drug Discovery / Q000191:economics* / Q000379:methods*; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D011506:Proteins / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries; D012984:Software
chemical_list: D011506:Proteins; D054852:Small Molecule Libraries
keywords: chemical networks; diversity; drug design; similarity