Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors
Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors
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DOI：
10.1021/ci200412p
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发表时间：
2012-01-01
影响因子：
5.6
通讯作者：
Cavasotto, Claudio N.
中科院分区：
文献类型：
--
作者：
Gatica, Edgar A.;Cavasotto, Claudio N.
我们为147个靶标编译了G蛋白偶联受体（GPCR）配体库（GLL），为每个配体选择了收集在GPCR诱饵数据库（GDD）中的39个诱饵分子。诱饵的选择，确保配体诱饵相似的六个物理性质，同时执行配体诱饵化学相异。在对接的GDD的性能进行了评估19 GPCR，显示出显着减少富集相比，偏差未校正的诱饵集。GLL和GDD都是免费提供给科学界的。
We compiled a G protein-coupled receptor (GPCR) ligand library (GLL) for 147 targets, selecting for each ligand 39 decoy molecules, collected in the GPCR Decoy Database (GDD). Decoys were chosen ensuring a ligand-decoy similarity of six physical properties, while enforcing ligand-decoy chemical dissimilarity. The performance in docking of the GDD was evaluated on 19 GPCRs, showing a marked decrease in enrichment compared to bias-uncorrected decoy sets. Both the GLL and GDD are freely available for the scientific community.