LBVS no decoys

Published: 30 June 2017| Version 1 | DOI: 10.17632/52hjy6vjwb.1
Francois Berenger


Two datasets for Ligand-Based Virtual Screening (LBVS) benchmarking without decoys. If you use them, please cite the original datasets: @article{butkiewicz2013, title={Benchmarking ligand-based virtual High-Throughput Screening with the PubChem database}, author={Butkiewicz, Mariusz and Lowe, Edward W and Mueller, Ralf and Mendenhall, Jeffrey L and Teixeira, Pedro L and Weaver, C David and Meiler, Jens}, journal={Molecules}, volume={18}, number={1}, pages={735--756}, year={2013}, publisher={Multidisciplinary Digital Publishing Institute}, doi={10.3390/molecules18010735} } @article{Lagarde2014, author = {Lagarde, Nathalie and Ben Nasr, Nesrine and Jérémie, Aurore and Guillemain, Hélène and Laville, Vincent and Labib, Taoufik and Zagury, Jean-François and Montes, Matthieu}, title = {NRLiSt BDB, the Manually Curated Nuclear Receptors Ligands and Structures Benchmarking Database}, journal = {Journal of Medicinal Chemistry}, volume = {57}, number = {7}, pages = {3117-3125}, year = {2014}, doi = {10.1021/jm500132p}, note ={PMID: 24666037}, URL = {}, eprint = {} }



Vanderbilt University


Chemoinformatics, Ligands