NRLiSt BDB, the Manually Curated Nuclear Receptors Ligands and Structures Benchmarking Database

作者：Lagarde Nathalie; Ben Nasr Nesrine; Jeremie Aurore; Guillemain Helene; Laville Vincent; Labib Taoufik; Zagury Jean Francois; Montes Matthieu^*

来源：Journal of Medicinal Chemistry, 2014, 57(7): 3117-3125.

DOI：10.1021/jm500132p

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.

• 出版日期2014-4-10