Application of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)

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Application of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1) is …
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scholarly articleQ13442814

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P819ADS bibcode2012PLoSO...738086L
P356DOI10.1371/JOURNAL.PONE.0038086
P932PMC publication ID3372491
P698PubMed publication ID22701601
P5875ResearchGate publication ID225376706

P2093author name stringShu Liu
Li-Hua Zhou
Rao Fu
Sheng-Ping Chen
P2860cites workDOCK 4.0: Search strategies for automated molecular docking of flexible molecule databasesQ27231136
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How does consensus scoring work for virtual library screening? An idealized computer experimentQ31017163
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A specific mechanism of nonspecific inhibitionQ31166009
Evaluation and application of multiple scoring functions for a virtual screening experimentQ33209809
Virtual screening for beta-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228.Q33215820
Scoring functions and enrichment: a case study on Hsp90.Q33270545
Protein thermostability calculations using alchemical free energy simulationsQ33581606
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Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programmingQ34447822
Further development and validation of empirical scoring functions for structure-based binding affinity predictionQ34526566
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulationsQ34531578
Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.Q34561020
Structure-based virtual screening: an overviewQ35053155
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beta-Secretase as a therapeutic target for Alzheimer's diseaseQ37215845
Docking-based virtual screening: recent developments.Q37411223
Beta-secretase as a target for Alzheimer's disease drug discovery: an overview of in vitro methods for characterization of inhibitorsQ37866692
The β-secretase enzyme BACE1 as a therapeutic target for Alzheimer's diseaseQ37884646
Free energy via molecular simulation: applications to chemical and biomolecular systemsQ38648060
The transcriptionally active amyloid precursor protein (APP) intracellular domain is preferentially produced from the 695 isoform of APP in a {beta}-secretase-dependent pathwayQ39641837
Homophilic interactions of the amyloid precursor protein (APP) ectodomain are regulated by the loop region and affect beta-secretase cleavage of APP.Q40027243
Prediction of the binding free energies of new TIBO-like HIV-1 reverse transcriptase inhibitors using a combination of PROFEC, PB/SA, CMC/MD, and free energy calculationsQ41612429
Niemann-Pick type C cells show cholesterol dependent decrease of APP expression at the cell surface and its increased processing through the beta-secretase pathwayQ41899989
Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compoundsQ44239882
Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets?Q44242205
Comparative evaluation of 11 scoring functions for molecular dockingQ44457437
P275copyright licenseCreative Commons Attribution 4.0 InternationalQ20007257
P6216copyright statuscopyrightedQ50423863
P433issue6
P407language of work or nameEnglishQ1860
P921main subjectprincipal component analysisQ2873
virtual screeningQ4112105
P304page(s)e38086
P577publication date2012-01-01
P1433published inPLOS OneQ564954
P1476titleApplication of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)
P478volume7

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