How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening

被引:0
|
作者
Barbara Sander
Oliver Korb
Jason Cole
Jonathan W Essex
机构
[1] University of Southampton,School of Chemistry
[2] Cambridge Crystallographic Data Centre,undefined
关键词
Virtual Screening; Screening Performance; Winning Team; Virtual Screening Experiment; Receptor Flexibility;
D O I
10.1186/1758-2946-5-S1-O7
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 3 条
  • [1] How to pick a winning team: Assessment of computationally derived protein ensembles in protein-ligand docking
    Sander, Barbara
    Korb, Oliver
    Cole, Jason C.
    Essex, Jonathan W.
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [2] Refining protein structures using enhanced sampling techniques with restraints derived from an ensemble-based model
    Ma, Tianqi
    Zang, Tianwu
    Wang, Qinghua
    Ma, Jianpeng
    [J]. PROTEIN SCIENCE, 2018, 27 (10) : 1842 - 1849
  • [3] Ensemble-based high-throughput virtual screening of natural ligands using the Super Natural-II database against cell-wall protein dTDP-4-dehydrorhamnose reductase (RmlD) in Mycobacterium tuberculosis
    Ravichandran, Rahul
    Ridzwan, Nor Farrah Wahidah
    Mohamad, Saharuddin Bin
    [J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2022, 40 (11): : 5069 - 5078