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β-secretase inhibitors for Alzheimer’s disease: identification using pharmacoinformatics
- Source :
- Journal of Biomolecular Structure and Dynamics. 37:503-522
- Publication Year :
- 2018
- Publisher :
- Informa UK Limited, 2018.
-
Abstract
- In this study we searched for potential β-site amyloid precursor protein cleaving enzyme1 (BACE1) inhibitors using pharmacoinformatics. A large dataset containing 7155 known BACE1 inhibitors was evaluated for pharmacophore model generation. The final model (R = 0.950, RMSD = 1.094, Q
- Subjects :
- 0301 basic medicine
Pharmacoinformatics
Quantitative Structure-Activity Relationship
Computational biology
Molecular Dynamics Simulation
01 natural sciences
03 medical and health sciences
Alzheimer Disease
Structural Biology
Drug Discovery
mental disorders
Amyloid precursor protein
Humans
Enzyme Inhibitors
Molecular Biology
Virtual screening
Molecular Structure
biology
Chemistry
Reproducibility of Results
General Medicine
0104 chemical sciences
Molecular Docking Simulation
010404 medicinal & biomolecular chemistry
030104 developmental biology
ROC Curve
biology.protein
β secretase
Identification (biology)
Amyloid Precursor Protein Secretases
Pharmacophore
Algorithms
Subjects
Details
- ISSN :
- 15380254 and 07391102
- Volume :
- 37
- Database :
- OpenAIRE
- Journal :
- Journal of Biomolecular Structure and Dynamics
- Accession number :
- edsair.doi.dedup.....34e58dd7a6176651af19f8a53b246c2b