基于配体的虚拟筛选 Ligand-based virtual screening 基于药效团建模技术或者分子的2D与形状相似性筛选,从化合物库中识别特定靶标的活性化合物。 主要流程: 分子动力学 Molecular dynamics 基于分子力学的模拟,了解蛋白质或其他生物大分子的动态行为,分析基于结构的药物设计中药物靶标的柔性并计算化合物与靶标结合的亲和力。
Ligand-Based Virtual Screening Using Phase Created with:Release 2018-1Prerequisites:Release 2017-3 or higherIntroduction to Structure Preparation and VisualizationFiles Required:phase_tutorial.prjzipCategories:Ligand-Based Design, Structure-Based DesignKeywords:Pharmacophore, hypothesis, Phase database, congeneri...
In this paper, a GPU based ligand based virtual screening tool (GpuSVMScreen) which uses SVM have been proposed and bench-marked. This data parallel virtual screening tool provides high throughput by running in short time. The proposed GpuSVMScreen can successfully screen large number of ...
www.nature.com/scientificreports OPEN received: 09 June 2015 accepted: 09 December 2015 Published: 25 January 2016 Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products Yunan Sun1,*, Hui Zhou1,*, Hongmei Zhu1 & Siu-wai Leung1...
Ligand-based virtual screening in 3D: where is the signal? PRESENTING AUTHOR: Paul C. D. Hawkins INSTITUTION / COMPANY : OpenEye Scientific Software AUTHOR(S): Paul C. D. Hawkins, Robert W. Tolbert 1.Kaoud et al., ACS Med. Chem. Lett. 3, 721 (2012). ...
Ligand-based virtual screening has proven to be a viable technology during the search for new lead structures in drug discovery. Despite the rapidly increasing number of published methods, meaningful shape matching as well as ligand and target flexibility still remain open challenges. In this work,...
Chemoinformatics software for Ligand-Based Virtual Screening (LBVS) using consensus queries. Cf. the INSTALL file for instructions on how to install consent. I) Command line help lbvs_consent -s {sing|oppo|opti|real|know} -q queries.{sdf|mol2|csv|ecfp4} -db candidates.{sdf|mol2|csv|ecf...
Ligand-based virtual screening in 3D: where is the signal? PRESENTING AUTHOR: Paul C. D. Hawkins INSTITUTION / COMPANY : OpenEye Scientific Software AUTHOR(S): Paul C. D. Hawkins, Robert W. Tolbert 1.Kaoud et al., ACS Med. Chem. Lett. 3, 721 (2012). ...
Mansi TrivediAurélie NégrelCyril InardBrigitte GiudettiMichel BaltasAlain MilonMauro ModestiGeorges CzaplickiNature Publishing GroupScientific ReportsG. Menchon, O. Bombarde, M. Trivedi et al., "Structure- Based Virtual Ligand Screening on the XRCC4/DNA Ligase IV Interface," Scientific Reports, ...
In ligand-based virtual screening experiments, a known active ligand is used in similarity searches to find putative active compounds for the same protein target. When there are several known active molecules, screening using all of them is more powerful than screening using a single ligand. A co...