title: NRLiSt BDB, the manually curated nuclear receptors ligands and structures benchmarking database.
abstract: Nuclear receptors (NRs) constitute an important class of drug targets. We created the most exhaustive NR-focused benchmarking database to date, the NRLiSt BDB (NRs ligands and structures benchmarking database). The 9905 compounds and 339 structures of the NRLiSt BDB are ready for structure-based and ligand-based virtual screening. In the present study, we detail the protocol used to generate the NRLiSt BDB and its features. We also give some examples of the errors that we found in ChEMBL that convinced us to manually review all original papers. Since extensive and manually curated experimental data about NR ligands and structures are provided in the NRLiSt BDB, it should become a powerful tool to assess the performance of virtual screening methods on NRs, to assist the understanding of NR's function and modulation, and to support the discovery of new drugs targeting NRs. NRLiSt BDB is freely available online at http://nrlist.drugdesign.fr .
authors.affiliation: Laboratoire Génomique, Bioinformatique et Applications, EA 4627, Conservatoire National des Arts et Métiers , 292 Rue Saint Martin, 75003 Paris, France.
authors.forename: Nathalie
authors.initials: N
authors.lastname: Lagarde
authors.forename: Nesrine
authors.initials: N
authors.lastname: Ben Nasr
authors.forename: Aurore
authors.initials: A
authors.lastname: Jérémie
authors.forename: Hélène
authors.initials: H
authors.lastname: Guillemain
authors.forename: Vincent
authors.initials: V
authors.lastname: Laville
authors.forename: Taoufik
authors.initials: T
authors.lastname: Labib
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Zagury
authors.forename: Matthieu
authors.initials: M
authors.lastname: Montes
mesh_terms: D019985:Benchmarking; D001665:Binding Sites; D016208:Databases, Factual; D055808:Drug Discovery; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000737:chemistry*; D018160:Receptors, Cytoplasmic and Nuclear / Q000378:metabolism*
chemical_list: D008024:Ligands; D004364:Pharmaceutical Preparations; D018160:Receptors, Cytoplasmic and Nuclear