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