.png){kind=icon}
返回
Improving database enrichment through ensemble docking
.png){kind=icon}
PRE
AI
DOI：10.1007/s10822-008-9182-y.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
While it may seem intuitive that using an ensemble of multiple conformations of a receptor in structure-based virtual screening experiments would necessarily yield improved enrichment of actives relative to using just a single receptor, it turns out that at least in the p38 MAP kinase model system studied here, a very large majority of all possible ensembles do not yield improved enrichment of actives. However, there are combinations of receptor structures that do lead to improved enrichment results. We present here a method to select the ensembles that produce the best enrichments that does not rely on knowledge of active compounds or sophisticated analyses of the 3D receptor structures. In the system studied here, the small fraction of ensembles of up to 3 receptors that do yield good enrichments of actives were identified by selecting ensembles that have the best mean GlideScore for the top 1% of the docked ligands in a database screen of actives and drug-like decoy ligands. Ensembles of two receptors identified using this mean GlideScore metric generally outperform single receptors, while ensembles of three receptors identified using this metric consistently give optimal enrichment factors in which, for example, 40% of the known actives outrank all the other ligands in the database.
Keyword:
enrichment
ensemble docking
virtual screening
p38 MAP kinase
glide
期刊
J
IF:
3.1
论文数:
2.5K
被引数:
5.8K
机构
引用论文
Ensemble-docking approach on BACE-1: Pharmacophore perception and guidelines for drug design.png)
CHEMMEDCHEM
CHEMMEDCHEMIF3.4
PREAI
分享收藏Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes额外的精度滑行: 结合蛋白质-配体复合物的疏水外壳模型进行对接和评分
OAAI
OAAI分享收藏
分享收藏Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracyGlide: 一种快速、准确对接和评分的新方法。1.对接精度的方法和评估
PREAI
分享收藏
查看更多内容