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References from In silico pharmacophore-guided modeling of marine-derived γ-secretase modulators for amyloid-beta reduction in Alzheimer's disease. Local targets link to admitted publications; unresolved targets remain external evidence.
Alzheimer's disease - a review
2016 · External reference
Alzheimer's association 2024 alzheimer's disease facts and figures
2024 · External reference
“2025 Alzheimer's disease facts and figures,”
2025 · External reference
Alzheimer's disease is a synaptic failure
10.1126/science.1074069 · 2002 · External reference
Alzheimer's disease: from pathogenesis to disease-modifying approaches
10.2174/187152711794480438 · 2011 · External reference
Alzheimer's disease and the amyloid-β peptide
10.3233/jad-2010-1221 · 2010 · External reference
The amyloid hypothesis of Alzheimer's disease at 25 years
10.15252/emmm.201606210 · 2016 · External reference
The Amyloid-β pathway in alzheimer's disease
10.1038/s41380-021-01249-0 · 2021 · External reference
γ-Secretase catalyzes sequential cleavages of the AβPP transmembrane domain
10.3233/jad-2009-0957 · 2009 · External reference
Structure, mechanism and inhibition of γ-secretase and presenilin-like proteases
10.1515/bc.2010.086 · 2010 · External reference
Presenilin function and γ-secretase activity
10.1111/j.1471-4159.2005.03099.x · 2005 · External reference
Implication of APP secretases in notch signaling
10.1385/jmn:17:2:171 · 2001 · External reference
A γ‐secretase inhibitor blocks notch signaling in vivo and causes a severe neurogenic phenotype in zebrafish
10.1093/embo-reports/kvf124 · 2002 · External reference
Turning the tide on Alzheimer's disease: modulation of γ-secretase
10.1186/s13578-021-00738-7 · 2022 · External reference
Mechanistic investigation of liver injury induced by BMS-932481, an experimental ɣ-secretase modulator
10.1093/toxsci/kfad057 · 2023 · External reference
Understanding the modulatory role of E2012 on the γ-Secretase–Substrate interaction
10.1021/acs.jcim.3c01993 · 2024 · External reference
Amyloid precursor protein selective gamma-secretase inhibitors for treatment of Alzheimer's disease
10.1186/alzrt60 · 2010 · External reference
Bioactive metabolites from marine algae as potent pharmacophores against oxidative stress-associated human diseases: a comprehensive review
10.3390/molecules26010037 · 2020 · External reference
Neuroprotective natural products for alzheimer's disease
10.3390/cells10061309 · 2021 · External reference
New polyphenols active on β-amyloid aggregation
10.1016/j.bmcl.2007.11.028 · 2008 · External reference
Reductions in β-amyloid concentrations in vivo by the γ-secretase inhibitors BMS-289948 and BMS-299897
10.1016/j.bcp.2004.11.015 · 2005 · External reference
A γ-Secretase inhibitor, but not a γ-Secretase modulator, induced defects in BDNF axonal trafficking and signaling: evidence for a role for APP
10.1371/journal.pone.0118379 · 2015 · External reference
Identification of gamma-secretase inhibitor potency determinants on presenilin
10.1074/jbc.m708870200 · 2008 · External reference
Pharmacophore generation for multiple ligands
2017 · External reference
LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters
10.1021/ci049885e · 2005 · External reference
Pharmacophore modeling in drug discovery: methodology and current status
2021 · External reference
CMNPD: a comprehensive marine natural products database towards facilitating drug discovery from the ocean
10.1093/nar/gkaa763 · 2021 · External reference
AlvaBuilder: a Software for De Novo Molecular Design
10.1021/acs.jcim.3c00610 · 2024 · External reference
Alvascience: a new software suite for the QSAR workflow applied to the blood–brain barrier permeability
10.3390/ijms232112882 · 2022 · External reference
Lipinski's rule of five
2018 · External reference
Analysis of the physicochemical properties of acaricides based on lipinski's rule of five
10.1089/cmb.2019.0323 · 2020 · External reference
Esculetin enhances TRAIL-induced apoptosis through DR5 upregulation in human oral cancer SAS cells
10.1016/j.oraloncology.2009.07.018 · 2009 · External reference
ESOL: estimating aqueous solubility directly from molecular structure
10.1021/ci034243x · 2004 · External reference
Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists
10.1016/j.ejmech.2012.06.024 · 2012 · External reference
Protein data bank (PDB): database of three-dimensional structural information of biological macromolecules
1998 · External reference
Computer-aided drug design platform using PyMOL
10.1007/s10822-010-9395-8 · 2011 · External reference
Swiss PDB viewer - references
1997 · External reference
CASTp 3.0: computed atlas of surface topography of proteins
10.1093/nar/gky473 · 2018 · External reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · 2017 · External reference
Small-molecule library screening by docking with PyRx
10.1007/978-1-4939-2269-7_19 · 2015 · External reference
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
2009 · External reference
SMARTS.plus – a toolbox for chemical pattern design
10.1002/minf.202000216 · 2020 · External reference
QSAR toolbox – workflow and major functionalities
10.1080/1062936x.2015.1136680 · 2016 · External reference
The OECD QSAR toolbox starts its second decade
2018 · External reference
Alert performance: a new functionality in the OECD QSAR toolbox
10.1016/j.comtox.2018.12.003 · 2019 · External reference
Automated and standardized workflows in the OECD QSAR toolbox
10.1016/j.comtox.2019.01.006 · 2019 · External reference
A practice of expert review by read-across using QSAR toolbox
10.1093/mutage/gey046 · 2019 · External reference
The implementation of RAAF in the OECD QSAR toolbox
10.1016/j.yrtph.2019.03.018 · 2019 · External reference
Molecular dynamics simulations and drug discovery
10.1186/1741-7007-9-71 · 2011 · External reference
The future of molecular dynamics simulations in drug discovery
10.1007/s10822-011-9517-y · 2012 · External reference
Molecular simulation of hydrogen storage and transport in cellulose
2021 · External reference
Sources of the deficiencies in the popular SPCE and TIP3P models of water
10.1063/1.3548869 · 2011 · External reference
How molecular size impacts RMSD applications in molecular dynamics simulations
10.1021/acs.jctc.7b00028 · 2017 · External reference
Pharmacophore-guided computational modeling of quinolone-ATPase conjugate inhibitors targeting DNA GyrB subunit of Staphylococcus aureus
10.1016/j.compbiomed.2025.109727 · 2025 · External reference
Autonomous molecular design by Monte-Carlo tree search and rapid evaluations using molecular dynamics simulations
10.1038/s42005-020-0338-y · 2020 · External reference
The substrate repertoire of γ-secretase/presenilin
10.1016/j.semcdb.2020.05.019 · 2020 · External reference
Presenilins and γ-secretase: structure, function, and role in alzheimer disease
10.1101/cshperspect.a006304 · 2012 · External reference
Safety profile of semagacestat, a gamma-secretase inhibitor: IDENTITY trial findings
10.1185/03007995.2014.939167 · 2014 · External reference
Marine natural products in clinical use
10.3390/md20080528 · 2022 · External reference
Presenilin-1 (PSEN1) mutations: clinical phenotypes beyond alzheimer's disease
10.3390/ijms24098417 · 2023 · External reference
Alzheimer's disease drug development and the problem of the blood-brain barrier
10.1016/j.jalz.2009.06.003 · 2009 · External reference
Advancing the science of a read-across framework for evaluation of data-poor chemicals incorporating systematic and new approach methods
10.1016/j.yrtph.2022.105293 · 2023 · External reference
Specific mutations in Aph1 cause γ-Secretase activation
10.3390/ijms23010507 · 2022 · External reference
γ-secretase modulators and APH1 isoforms modulate γ-secretase cleavage but not position of ε-cleavage of the amyloid precursor protein (APP)
10.1371/journal.pone.0144758 · 2015 · External reference
SMARTS.plus – a toolbox for chemical pattern design
10.1002/minf.202000216 · ExternalCitation · doi-reference
Small-molecule library screening by docking with PyRx
10.1007/978-1-4939-2269-7_19 · ExternalCitation · doi-reference
Computer-aided drug design platform using PyMOL
10.1007/s10822-010-9395-8 · ExternalCitation · doi-reference
The future of molecular dynamics simulations in drug discovery
10.1007/s10822-011-9517-y · ExternalCitation · doi-reference
Reductions in β-amyloid concentrations in vivo by the γ-secretase inhibitors BMS-289948 and BMS-299897
10.1016/j.bcp.2004.11.015 · ExternalCitation · doi-reference
New polyphenols active on β-amyloid aggregation
10.1016/j.bmcl.2007.11.028 · ExternalCitation · doi-reference
Pharmacophore-guided computational modeling of quinolone-ATPase conjugate inhibitors targeting DNA GyrB subunit of Staphylococcus aureus
10.1016/j.compbiomed.2025.109727 · ExternalCitation · doi-reference
Alert performance: a new functionality in the OECD QSAR toolbox
10.1016/j.comtox.2018.12.003 · ExternalCitation · doi-reference
Automated and standardized workflows in the OECD QSAR toolbox
10.1016/j.comtox.2019.01.006 · ExternalCitation · doi-reference
Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists
10.1016/j.ejmech.2012.06.024 · ExternalCitation · doi-reference
Alzheimer's disease drug development and the problem of the blood-brain barrier
10.1016/j.jalz.2009.06.003 · ExternalCitation · doi-reference
Esculetin enhances TRAIL-induced apoptosis through DR5 upregulation in human oral cancer SAS cells
10.1016/j.oraloncology.2009.07.018 · ExternalCitation · doi-reference
The substrate repertoire of γ-secretase/presenilin
10.1016/j.semcdb.2020.05.019 · ExternalCitation · doi-reference
The implementation of RAAF in the OECD QSAR toolbox
10.1016/j.yrtph.2019.03.018 · ExternalCitation · doi-reference
Advancing the science of a read-across framework for evaluation of data-poor chemicals incorporating systematic and new approach methods
10.1016/j.yrtph.2022.105293 · ExternalCitation · doi-reference
AlvaBuilder: a Software for De Novo Molecular Design
10.1021/acs.jcim.3c00610 · ExternalCitation · doi-reference
Understanding the modulatory role of E2012 on the γ-Secretase–Substrate interaction
10.1021/acs.jcim.3c01993 · ExternalCitation · doi-reference
How molecular size impacts RMSD applications in molecular dynamics simulations
10.1021/acs.jctc.7b00028 · ExternalCitation · doi-reference
ESOL: estimating aqueous solubility directly from molecular structure
10.1021/ci034243x · ExternalCitation · doi-reference
LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters
10.1021/ci049885e · ExternalCitation · doi-reference
The Amyloid-β pathway in alzheimer's disease
10.1038/s41380-021-01249-0 · ExternalCitation · doi-reference
Autonomous molecular design by Monte-Carlo tree search and rapid evaluations using molecular dynamics simulations
10.1038/s42005-020-0338-y · ExternalCitation · doi-reference
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
10.1038/srep42717 · ExternalCitation · doi-reference
Sources of the deficiencies in the popular SPCE and TIP3P models of water
10.1063/1.3548869 · ExternalCitation · doi-reference
Identification of gamma-secretase inhibitor potency determinants on presenilin
10.1074/jbc.m708870200 · ExternalCitation · doi-reference
QSAR toolbox – workflow and major functionalities
10.1080/1062936x.2015.1136680 · ExternalCitation · doi-reference
Analysis of the physicochemical properties of acaricides based on lipinski's rule of five
10.1089/cmb.2019.0323 · ExternalCitation · doi-reference
A γ‐secretase inhibitor blocks notch signaling in vivo and causes a severe neurogenic phenotype in zebrafish
10.1093/embo-reports/kvf124 · ExternalCitation · doi-reference
A practice of expert review by read-across using QSAR toolbox
10.1093/mutage/gey046 · ExternalCitation · doi-reference
CMNPD: a comprehensive marine natural products database towards facilitating drug discovery from the ocean
10.1093/nar/gkaa763 · ExternalCitation · doi-reference
CASTp 3.0: computed atlas of surface topography of proteins
10.1093/nar/gky473 · ExternalCitation · doi-reference
Mechanistic investigation of liver injury induced by BMS-932481, an experimental ɣ-secretase modulator
10.1093/toxsci/kfad057 · ExternalCitation · doi-reference
Presenilins and γ-secretase: structure, function, and role in alzheimer disease
10.1101/cshperspect.a006304 · ExternalCitation · doi-reference
Presenilin function and γ-secretase activity
10.1111/j.1471-4159.2005.03099.x · ExternalCitation · doi-reference
Alzheimer's disease is a synaptic failure
10.1126/science.1074069 · ExternalCitation · doi-reference
Safety profile of semagacestat, a gamma-secretase inhibitor: IDENTITY trial findings
10.1185/03007995.2014.939167 · ExternalCitation · doi-reference
Molecular dynamics simulations and drug discovery
10.1186/1741-7007-9-71 · ExternalCitation · doi-reference
Amyloid precursor protein selective gamma-secretase inhibitors for treatment of Alzheimer's disease
10.1186/alzrt60 · ExternalCitation · doi-reference
Turning the tide on Alzheimer's disease: modulation of γ-secretase
10.1186/s13578-021-00738-7 · ExternalCitation · doi-reference
A γ-Secretase inhibitor, but not a γ-Secretase modulator, induced defects in BDNF axonal trafficking and signaling: evidence for a role for APP
10.1371/journal.pone.0118379 · ExternalCitation · doi-reference
γ-secretase modulators and APH1 isoforms modulate γ-secretase cleavage but not position of ε-cleavage of the amyloid precursor protein (APP)
10.1371/journal.pone.0144758 · ExternalCitation · doi-reference
Implication of APP secretases in notch signaling
10.1385/jmn:17:2:171 · ExternalCitation · doi-reference
Structure, mechanism and inhibition of γ-secretase and presenilin-like proteases
10.1515/bc.2010.086 · ExternalCitation · doi-reference
The amyloid hypothesis of Alzheimer's disease at 25 years
10.15252/emmm.201606210 · ExternalCitation · doi-reference
Alzheimer's disease: from pathogenesis to disease-modifying approaches
10.2174/187152711794480438 · ExternalCitation · doi-reference
γ-Secretase catalyzes sequential cleavages of the AβPP transmembrane domain
10.3233/jad-2009-0957 · ExternalCitation · doi-reference
Alzheimer's disease and the amyloid-β peptide
10.3233/jad-2010-1221 · ExternalCitation · doi-reference
Neuroprotective natural products for alzheimer's disease
10.3390/cells10061309 · ExternalCitation · doi-reference
Specific mutations in Aph1 cause γ-Secretase activation
10.3390/ijms23010507 · ExternalCitation · doi-reference
Alvascience: a new software suite for the QSAR workflow applied to the blood–brain barrier permeability
10.3390/ijms232112882 · ExternalCitation · doi-reference
Presenilin-1 (PSEN1) mutations: clinical phenotypes beyond alzheimer's disease
10.3390/ijms24098417 · ExternalCitation · doi-reference
Marine natural products in clinical use
10.3390/md20080528 · ExternalCitation · doi-reference
Bioactive metabolites from marine algae as potent pharmacophores against oxidative stress-associated human diseases: a comprehensive review
10.3390/molecules26010037 · ExternalCitation · doi-reference
