title: G4LDB: a database for discovering and studying G-quadruplex ligands.
abstract: The G-quadruplex ligands database (G4LDB, http://www.g4ldb.org) provides a unique collection of reported G-quadruplex ligands to streamline ligand/drug discovery targeting G-quadruplexes. G-quadruplexes are guanine-rich nucleic acid sequences in human telomeres and gene promoter regions. There is a growing recognition for their profound roles in a wide spectrum of diseases, such as cancer, diabetes and cardiovascular disease. Ligands that affect the structure and activity of G-quadruplexes can shed light on the search for G-quadruplex-targeting drugs. Therefore, we built the G4LDB to (i) compile a data set covering various physical properties and 3D structure of G-quadruplex ligands; (ii) provide Web-based tools for G-quadruplex ligand design; and (iii) to facilitate the discovery of novel therapeutic and diagnostic agents targeting G-quadruplexes. G4LDB currently contains >800 G-quadruplex ligands with ∼4000 activity records, which, to our knowledge, is the most extensive collection of its kind. It offers a user friendly interface that can meet a variety of data inquiries from researchers. For example, ligands can be searched for by name, molecular properties, structures, ligand activities and so on. Building on the reported data, the database also provides an online ligand design module that can predict ligand binding affinity in real time.
authors.affiliation: Beijing National Laboratory for Molecular Sciences (BNLMS), Center for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China.
authors.forename: Qian
authors.initials: Q
authors.lastname: Li
authors.forename: Jun-Feng
authors.initials: JF
authors.lastname: Xiang
authors.forename: Qian-Fan
authors.initials: QF
authors.lastname: Yang
authors.forename: Hong-Xia
authors.initials: HX
authors.lastname: Sun
authors.forename: Ai-Jiao
authors.initials: AJ
authors.lastname: Guan
authors.forename: Ya-Lin
authors.initials: YL
authors.lastname: Tang
mesh_terms: D062126:Databases, Chemical; D015195:Drug Design; D054856:G-Quadruplexes / Q000187:drug effects*; D020407:Internet; D008024:Ligands; D062105:Molecular Docking Simulation
chemical_list: D008024:Ligands