Keywords: AUC; area under the curve; BC; breast cancer; BCP; breast cancer patient; BMI; body mass index; BSTFA; N,O-Bis(trimethylsilyl)trifluoroacetamide; CP; control patient; CV; coefficient of variation; DG; diacylglycerol; ESI; electrospray ionization; FDR; fal
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Keywords: FPL; Acetylcholinesterase; AMBER; CHARMM; OPLS; GROMOS;
Keywords: Run order effect quantification; Mass spectrometry profiling; OPLS; Instrumental drift;
Keywords: ESI; electrospray ionization; LC-MS; liquid chromatography-mass spectrometry; MtSK; Mycobacterium tuberculosis shikimate kinase; LDH; lactate dehygrogenase; PK; pyruvate kinase; MtKatG; Mycobacterium tuberculosis catalase peroxidase; IQ; ilimaquinone; NAD
Keywords: Aging; Multivariate analysis; OPLS; Hierarchical; Cognition; Magnetic resonance imaging;
Keywords: BCAA; Branched-chain amino acid; BCAT; Branched-chain amino transferase; BMI; Body mass index; CVD; Cardiovascular disease; FFA; Free fatty acid; HOMA-IR; Homoeostasis model assessment for insulin resistance; LADA; Latent autoimmune diabetes in adults; NG
Keywords: Agomelatine; SVR; ANN; OPLS; Spectrofluorimetry; Nonlinear;
Keywords: Metabolically healthy obesity; Insulin-resistant/sensitive obese; Hormones; Homeostasis model of insulin resistance; Predictors of insulin sensitivity; BMI; body mass index; COPAT; Childhood Obesity Prevalence And Treatment; DHEAS; dehydroepiandrosterone
Keywords: Fluorotelomers; Hydration free energy; Molecular dynamics; OPLS; TraPPE;
Keywords: Glycol; Methane; OPLS; Molecular dynamics; Free energy82B80; 82D15; 70E55
Keywords: OPLS; Radial distribution function; Diffusion coefficient; Molecular dynamics
Keywords: Natural gas sweetening; Alkanolamines; Absorption; Acid gases; Simulation techniques; VLE; vapor-liquid equilibrium; FEED; front-end-engineering design; CO2; carbon dioxide; H2S; hydrogen sulphide; NH3; ammonia; MEA; monoethanolamine; DEA; diethanolamin
Keywords: LXR; liver X receptors; HDL; high-density lipoproteins; MD; molecular dynamics; NMR; nuclear magnetic resonance; POPC; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; POPC-d31; POPC deuterated at the sn-1 chain; chol; cholesterol; 7α-OH-chol; 7α-hydro
Keywords: Chemometrics; Genetic epidemiology; Genome-wide association studies; Multivariate data; Multivariate regression technique; Partial least squares; Principal-component regression; Ridge regression; Single-nucleotide polymorphism; Statistical genetics; ASCA;
Keywords: Adulteration; Authenticity; Chemometric analysis; Metabolomics; Metabolite; Traceability; Wine; Wine analysis; Wine authentication; Wine-omics; AMDIS; Automated mass spectral deconvolution and identification system; ANN; Artificial neural network; CE; Cap
Keywords: Cold-pressed lemon oils; classification; geographic origin; production processes; GC-FID-MS; FT-MIR; 1H-NMR; UHPLC-TOF-MS; chemometrics; OPLS;
Keywords: Exergetic life cycle analysis; Bioethanol; Oil palm fronds; Biorefinery; Sustainability; Aspen plus; AETP; aquatic ecotoxicity potential; AP; acidification potential; EIP; exergy improvement potential; EP; eutrophication potential; ExLCA; exergetic life c
Keywords: 1H-NMR; proton nuclear magnetic resonance spectroscopy; 3D; three-dimensional; ANOVA; analysis of variance; APCI; atmospheric pressure chemical ionization; DA; discriminant analysis; DESI; desorption electrospray ionization; DI-MS; desorption ionization
Keywords: Roasted coffee blends; Arabica; Robusta; NMR; OPLS;
Keywords: 3D; three-dimensional; GB; generalized born; Diel; distance-dependent dielectric; GUI; graphical user interface; LMOD; low-mode; LLMOD; large-scale low-mode; LowModeMD; search method combining low-mode moves and molecular dynamics; Max-Iteration; maximum
Betulinic, oleanolic and ursolic acids inhibit the enzymatic and biological effects induced by a P-I snake venom metalloproteinase
Keywords: Local tissue damage; Metalloproteinase; Molecular docking; Snake venom; Triterpenic acids; BA; betulinic acid; CK-NAC; creatine kinase activated by N-acetyl cysteine; CM-Sephadex; carboxymethyl sephadex; IC50; half maximal inhibitory concentration; i.p.;
Serum metabolic profiling of type 2 diabetes mellitus in Chinese adults using an untargeted GC/TOFMS
Keywords: T2DM; type 2 diabetes mellitus; GC/TOFMS; gas chromatograph system coupled with a Pegasus HT time-of-flight mass spectrometer; PCA; principal component analysis; PLS-DA; partial least squares discriminant analysis; OPLS; orthogonal projections to latent s
Synergistic approaches unraveling regulation and aggregation of intrinsically disordered β-amyloids implicated in Alzheimer's disease
Keywords: Aβ; amyloid beta; IDP; intrinsically disordered proteins; REMD; replica exchange molecular dynamics; TMAO; trimethylamine N-oxide; AD; Alzheimer's disease; OPLS; optimized potentials for liquid simulations; TEM; transmission electron microscopy; ThT; t
Down regulation of pro-inflammatory pathways by tanshinone IIA and cryptotanshinone in a non-genetic mouse model of Alzheimer's disease
Keywords: Aβ1-42 (PubChem CID: 57339251); Cryptotanshinone (PubChem CID: 160254); Tanshinone IIA (PubChem CID: 164676); AD; Alzheimer's disease; APP; amyloid precursor protein; CNS; central nervous system; COX; cyclooxygenase; CRY; cryptotanshinone; CTRL; cont
A Computational workflow for the identification of the potent inhibitor of type II secretion system traffic ATPase of Pseudomonas aeruginosa
Keywords: kj/mol; kilojoule per mol; MD; molecular dynamics; MM; molecular mechanics; MM-GBSA; molecular mechanics - generalized born and surface area; OPLS; optimized potential for liquid simulations; GBSA; generalized-born surface area; PME; particle mesh ewa
Metabolomics-based mechanisms exploration of Huang-Lian Jie-Du decoction on cerebral ischemia via UPLC-Q-TOF/MS analysis on rat serum
Keywords: CBF; cerebral blood flow; ECA; external carotid artery; HLJDD; Hang-Lian Jie-Du decoction; ICA; internal carotid artery; LC; liquid chromatography; MCAO; middle cerebral artery occlusion; MS; mass spectrometry; NMDA; N-methyl-d-aspartate; OPLS; orthogonal
Evaluation of the influence of green extraction solvents on the cytotoxic activities of Crinum (Amaryllidaeae) alkaloid extracts using in-vitro-in-silico approach
Keywords: NADES; natural deep eutectic solvents; CPE; cloud-point extraction; DES-3; Choline chloride: Fructose, molar ratio 5:2; DMSO; dimethyl sulfoxide; HCT- 116; colon carcinoma cell line; HepG-2; human hepatocellular carcinoma cell line; ICH; The International
Evaluation of calibration transfer methods using the ATR-FTIR technique to predict density of crude oil
Keywords: Crude oil; Calibration transfer; FTIR; PLS; OPLS;
Performance of various models in structural characterization of n-butanol: Molecular dynamics and X-ray scattering studies
Keywords: GROMOS; CHARMM; OPLS; AMBER; TraPPE; Complemented system approach;
A docking model of dapsone bound to HLA-B*13:01 explains the risk of dapsone hypersensitivity syndrome
Keywords: Dapsone; 4,4â²-diaminodiphenylsulfone; DHS; dapsone hypersensitivity syndrome; HLA; human leukocyte antigen; 3D; three-dimensional; MD; molecular dynamics; MM-PBSA; molecular mechanics Poisson-Boltzman surface area; TEN; toxic epidermal necrolysis; SJS;
Mapping transmembrane residues of proteinase activated receptor 2 (PAR2) that influence ligand-modulated calcium signaling
Keywords: CHO-hPAR2; Chinese hamster ovary cells transfected with human PAR2; EC50; molar concentration that produces 50% of the maximum response of an agonist; ECL2; extracellular loop 2; Fluo-3; {[2-(2-{2-[Bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-
Probiotic Bifidobacterium longum NCC3001 Reduces Depression Scores and Alters Brain Activity: A Pilot Study in Patients With Irritable Bowel Syndrome
Keywords: IBS; Anxiety; Depression; fMRI; ANCOVA; analysis of covariance; BDNF; brain-derived neurotrophic factor; BL; Bifidobacterium longum NCC3001; BOLD; Blood Oxygen Level Dependent; CGRP; calcitonin gene-related peptide; CI; confidence interval; CRP; C-reactiv
Lipidomic profile of GM95 cell death induced by Clostridium perfringens alpha-toxin
Keywords: AC; acyl carnitine; ATX; alpha-toxin; Cer; ceramide; ChoE; cholesteryl esters; DAG; diacylglycerol; DGAT; Diglyceride acyltransferase; GPL; glycerophospholipids; LPC; ,lysophosphatidylcholine; LPE; lysophosphatidylethanolamine; LPI; lysophosphatidylinosit
Postprandial metabolomics: A pilot mass spectrometry and NMR study of the human plasma metabolome in response to a challenge meal
Keywords: Metabolomics; Postprandial; Multi-platform analysis; Data analysis; Mass spectrometry; Nucleic magnetic resonance; ANOVA; ANalysis Of VAriance; CV-ANOVA; Cross Validation-ANalysis Of VAriance; MFE; Mass Feature Extraction; MVA; multivariate analysis; OPLS
Data analysis strategies for targeted and untargeted LC-MS metabolomic studies: Overview and workflow
Keywords: Metabolomics; Data analysis; Mass spectrometry; Liquid chromatography; Target; Untarget; Chemometric tools; ABF; Analysis services backup file; ASCA; ANOVA-simultaneous component analysis; CART; Classification and regression trees; CAWG; Chemical analysis
Lipidomic differentiation between human kidney tumors and surrounding normal tissues using HILIC-HPLC/ESI-MS and multivariate data analysis
Keywords: aCN; average carbon number; aDB; average double bond; CE; cholesteryl esters; CN; carbon number; DB; double bond; ESI; electrospray ionization; HILIC; hydrophilic interaction liquid chromatography; HPLC; high-performance liquid chromatography; Chol; chole
The potential of circulating extracellular small RNAs (smexRNA) in veterinary diagnostics-Identifying biomarker signatures by multivariate data analysis
Keywords: CLEN; treated group with clenbuterol-hydrochloride; CON; control group; DA; discriminant analysis; EU; European Union; exRNA; extracellular RNA; miRNA; microRNA; OPLS; orthogonal partial least-squares; PCA; principal component analysis; PÂ +Â EB; treated
Effect of storage time on metabolite profile and alpha-glucosidase inhibitory activity of Cosmos caudatus leaves – GCMS based metabolomics approach
Keywords: Cosmos caudatus; GC-MS; MVDA; OPLS; storage
Higher B-cell activating factor levels at birth are positively associated with maternal dairy farm exposure and negatively related to allergy development
Keywords: Prospective birth cohort; B-cell activating factor; dairy farm; pregnancy; immature/naive B cells; memory B cells; hygiene hypothesis; allergy; sex; APC; Allophycocyanin; BAFF; B-cell activating factor; FITC; Fluorescein isothiocyanate; OPLS; Orthogonal p
Variable influence on projection (VIP) for OPLS models and its applicability in multivariate time series analysis
Keywords: VIP; Variable influence on projection; Multivariate time series analysis; OPLS; Variable selection; Process monitoring;
A pilot study of NMR-based sensory prediction of roasted coffee bean extracts
Keywords: NMR; Sensory analysis; Sensory prediction; Multivariate analysis; OPLS; Roasted coffee beans;
UPLC-MS-based serum metabonomics for identifying acute liver injury biomarkers in Chinese miniature pigs
Keywords: ALB; albumin; ALT; alanine aminotransferase; AST; aspartate aminotransferase; ATP; adenosine triphosphate; BPI; base peak intensity; CDP-choline; cytidine diphosphate choline; CHO; cholesterol; Cr; creatinine; ESI; electrospray ionization; FAAH; fatty aci
Role of white adipose lipolysis in the development of NASH induced by methionine- and choline-deficient diet
Keywords: Acaca; acetyl-coenzyme A carboxylase alpha; Acly; ATP citrate lyase; Adrb; β-adrenergic receptor; ALT; alanine aminotransferase; Apob; apolipoprotein B; ATGL; adipose triglyceride lipase; CD; choline-deficient diet; Ces3; carboxylesterase 3; Dgat; diacyl
Computer-aided identification of novel 3,5-substituted rhodanine derivatives with activity against Staphylococcus aureus DNA gyrase
Keywords: PNP; purine nucleoside phosphorylase; MESG; 2-amino-6-mercapto-7-methylpurine ribose; GLIDE XP; grid-based ligand docking with energetics extra-precision; OPLS; optimized potentials for liquid simulations; SPC water; simple point charge water; NPT ensembl
Insights into the conformational perturbations of novel agonists with β3-adrenergic receptor using molecular dynamics simulations
Keywords: Molecular dynamics simulation; Beta 3-adrenergic receptor; Molecular docking; DPPC; 2-dipalmitoyl-sn-phosphocholine; 3D; 3 dimensional; β1-AR; beta 1-adrenergic receptors; β2-AR; beta 2-adrenergic receptors; β3-AR; beta 3-adrenergic receptors; MD; mole
NMR metabolomics for identification of adenosine A1 receptor binding compounds from Boesenbergia rotunda rhizomes extract
Keywords: Boesenbergia rotunda; Adenosine A1 receptor; Metabolomics; OPLS; NMR;
Phytochemical profiling of Curcuma kwangsiensis rhizome extract, and identification of labdane diterpenoids as positive GABAA receptor modulators
Keywords: Curcuma kwangsiensis; Zingiberaceae; Xenopus oocyte assay; GABAA receptor modulation; HPLC-based activity profiling; Labdane diterpenoids; Electronic circular dichroism (ECD); GABA; gamma-aminobutyric acid; IGABA; GABA-induced chloride current; TCM; tradi
Altered microRNA profiles in bronchoalveolar lavage fluid exosomes in asthmatic patients
Keywords: microRNA; allergic asthma; IL-13; exosome; lung function; BAL; Bronchoalveolar lavage; BALF; Bronchoalveolar lavage fluid; CV-ANOVA; Cross-validated ANOVA; FACS; Fluorescence-activated cell sorting; JAK; Janus kinase; KEGG; Kyoto encyclopedia of genes and
Chemical images of marine bio-active compounds by surface enhanced Raman spectroscopy and transposed orthogonal partial least squares (T-OPLS)
Keywords: Surface enhanced Raman spectroscopy; Bonnemaisonia hamifera; 1,1,3,3-Tetrabromo-2-heptanone; OPLS; Transposed orthogonal partial least squares; Hyperspectral image; Spectral imaging;
Mechanism for translocation of fluoroquinolones across lipid membranes
Keywords: FQ; fluoroquinolone; CPFX; ciprofloxacin; MD; molecular dynamics; PC; 1,2âDilinoleoylâsnâGlyceroâ3âphosphocholine; QM; quantum mechanical; OPLS; optimized parameters for liquid simulations; CHelpG; CHarges from ELectrostatic Potentials using a G