LBVS no decoys

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 = {http://dx.doi.org/10.1021/jm500132p}, eprint = {http://dx.doi.org/10.1021/jm500132p} }本数据集包含两套用于基于配体的虚拟筛选（Ligand-Based Virtual Screening, LBVS）基准测试的数据集，且未包含诱饵化合物（decoys）。 若使用本数据集，请引用以下原始数据集文献： @article{butkiewicz2013, title={基于PubChem数据库的基于配体的虚拟高通量筛选基准测试}, author={Butkiewicz, Mariusz 与 Lowe, Edward W 与 Mueller, Ralf 与 Mendenhall, Jeffrey L 与 Teixeira, Pedro L 与 Weaver, C David 与 Meiler, Jens}, journal={《分子》（Molecules)}, volume={18}, number={1}, pages={735--756}, year={2013}, publisher={多学科数字出版机构（Multidisciplinary Digital Publishing Institute, MDPI)}, doi={10.3390/molecules18010735} } @article{Lagarde2014, author = {Lagarde, Nathalie 与 Ben Nasr, Nesrine 与 Jérémie, Aurore 与 Guillemain, Hélène 与 Laville, Vincent 与 Labib, Taoufik 与 Zagury, Jean-François 与 Montes, Matthieu}, title = {NRLiSt BDB：人工整理的核受体配体与结构基准测试数据库}, journal={《药物化学杂志》（Journal of Medicinal Chemistry)}, volume = {57}, number = {7}, pages = {3117-3125}, year={2014}, doi = {10.1021/jm500132p}, note ={PMID: 24666037}, URL = {http://dx.doi.org/10.1021/jm500132p}, eprint = {http://dx.doi.org/10.1021/jm500132p} }