换一批Identifying natural compounds as multi-target-directed ligands against Alzheimer's disease: an in silico approach.
第一作者：
Pravin,Ambure
第一单位：
a Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology , Jadavpur University , Kolkata 700 032 , India.
作者：
关键词
3D, three-dimensionalACh, acetylcholineAChE, acetylcholinesteraseAD, Alzheimer’s diseaseADME, absorption, distribution, metabolism, and eliminationAPP, amyloid precursor proteinAUROC, area under the ROC curveAlzheimer’s diseaseAβ, amyloid betaBACE1, beta-APP-cleaving enzyme 1CDK5, cyclin-dependant kinase 5FDA, food and drug administrationFN, false negativeFP, false positiveGSK-3β, glycogen synthase kinase 3βHTVS, high-throughput virtual screeningInChI, International Chemical IdentifierKNIME, Konstanz Information MinerLBDD, ligand-based drug designLDA, linear discriminant analysisMAO-B, monoamine oxidase BMMGBSA, molecular mechanics/generalized born surface areaMMPBSA, molecular mechanics/Poisson–Boltzmann surface areaMMPs, matched molecular pairsMSA, molecular spectrum analysisMTDLs, multi-target-directed ligandsNMDA, N-methyl-D-aspartatePDB, protein data bankPP, posterior probabilityQSAR, quantitative structure–activity relationshipRMSD, root-mean-square deviationROC, receiver operating curveROS, reactive oxygen speciesSBDD, structure-based drug designSDF, structure data formatSMILES, simplified molecular-input line-entry systemTN, true negativeTP, true positivebig datadata curationlinear discriminant analysismolecular dockingmolecular dynamicsmulti-target drug designnatural compounds
医学主题词
阿尔茨海默病(Alzheimer Disease);生物制品(Biological Products);数据库, 遗传学(Databases, Genetic);药物设计(Drug Design);药物发现(Drug Discovery);人类(Humans);配体(Ligands);分子动力学模拟(Molecular Dynamics Simulation);ROC曲线(ROC Curve);工作流(Workflow)
DOI
10.1080/07391102.2018.1456975
PMID
29578387
发布时间
2022-04-08
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