Keywords: دامنه کاربرد; Applicability domain; Inverse models; Inverted pendulum; Model predictive control; Neural networks; Radial basis function;
مقالات ISI دامنه کاربرد (ترجمه نشده)
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A new measure of regression model accuracy that considers applicability domains
Keywords: دامنه کاربرد; Regression; Measure; Applicability domain; Predictive performance; QSPR; QSAR;
Keywords: دامنه کاربرد; Automated water sampler; Chemical analysis; Bioassay analysis; Effect-based analysis; Applicability domain; Large-volume solid phase extraction; LVSPE;
Keywords: دامنه کاربرد; Applicability domain; QSAR; Population analysis; Model population analysis; Approach population analysis;
Keywords: دامنه کاربرد; QSAR; Quantitative Structure-Activity Relationship; LD50; lethal dose 50; ANN; artificial neural networks; BFGS; Quasi-Newton back propagation algorithm; RMS; root mean square error; REACH; Registration, Evaluation, Authorization and Restriction of Ch
Keywords: دامنه کاربرد; APIs; Active Pharmaceutical Ingredients; AD; applicability domain; ATI; Aquatic Toxicity Index; PBT; Persistence, Bioaccumulation and Toxicity; CAS; Chemical Abstract Service; CCC; concordance correlation coefficient; CEC; Contaminants of Emerging Concern
Keywords: دامنه کاربرد; Elimination half-life; Gradient boosting machine; Applicability domain; Consensus model;
Keywords: دامنه کاربرد; Quantitative structure property relationship; Heat of reaction; Partial least squares; Applicability domain
Keywords: دامنه کاربرد; Quantitative structure-property relationships; Semiempirical modelling; Applicability domain; Reactive hazards; Impact sensitivity;
Keywords: دامنه کاربرد; Model population analysis; Chemometrics; Variable selection; Model evaluation; Outlier detection; Applicability domain
Keywords: دامنه کاربرد; AD; Applicability Domain; BOD; Biological Oxygen Demand; ECHA; European Chemicals Agency; FN; False Negative; FP; False Positive; MCC; Matthews Correlation Coefficient; (N)RB; (Non)Readily Biodegradable; OECD TG; Organisation for Economic Co-operation and
Keywords: دامنه کاربرد; Herbicide; Quantitative structure–activity relationship; Half-life; Support vector machine; Multiple linear regression; Applicability domain
Development and evaluation of MTLSER and QSAR models for predicting polyethylene-water partition coefficients
Keywords: دامنه کاربرد; Hydrophobic organic compounds (HOCs); Low density polyethylene-water partition coefficient (KPE-w); Modified theoretical linear solvation energy relationship (MTLSER); Quantitative structure activity relationship (QSAR); Applicability domain (AD); HOCs; h
Development of human biotransformation QSARs and application for PBT assessment refinement
Keywords: دامنه کاربرد; In vivo biotransformation; Biotransformation half-life; QSAR; Hazard assessment; Refined PBT assessment; 1-CoPK; one-compartment pharmacokinetic model; AD; Applicability Domain; ADME; Absorption, Distribution, Metabolism and Elimination; B; Bioaccumulati
Toxicity of contaminants of emerging concern to Dugesia japonica: QSTR modeling and toxicity relationship with Daphnia magna
Keywords: دامنه کاربرد; AD; applicability domain; CEC; contaminants of emerging concern; CEFIC; European Chemical Industry Council; EDCs; endocrine disrupting chemicals; GA; genetic algorithm; HPV; high production volume according to OECD; ICE; interspecies correlation estimatio
3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase
Keywords: دامنه کاربرد; QSAR; quantitative structure activity relationship; PIM; proviral integration site for moloney murine leukaemia virus kinases; CoMSIA; comparative molecular similarity indices analyisis; AD; applicability domain; Acc; acceptor field; Don; donor field; Hyd
Docking and QSAR analysis of tetracyclic oxindole derivatives as α-glucosidase inhibitors
Keywords: دامنه کاربرد; α-Glucosidase inhibitors; Classification; Molecular docking; GA-PLS; SVM; Applicability domain;
Predicting skin sensitizers with confidence - Using conformal prediction to determine applicability domain of GARD
Keywords: دامنه کاربرد; GARD; In vitro assay; Skin sensitization; Conformal prediction; Applicability domain;
QSAR development and profiling of 72,524 REACH substances for PXR activation and CYP3A4 induction
Keywords: دامنه کاربرد; AD; applicability domain; AOP; adverse outcome pathway; CYP; cytochrome P450; CYP3A4; human cytochrome P450 isoform 3A4; DTU; Technical University of Denmark; Food; National Food Institute; hPXR; full-length human Pregnane X Receptor; hPXR-LBD; human Preg
QSAR models for thyroperoxidase inhibition and screening of U.S. and EU chemical inventories
Keywords: دامنه کاربرد; QSAR; Thyroperoxidase (TPO) inhibition; Adverse Outcome Pathway (AOP); Screening; BHA; REACH; AD; applicability domain; AOP; adverse outcome pathway; AUR; Amplex®UltraRed; BHA; butylated hydroxyanisole; DNT; developmental neurotoxicity; DTU Food; Technic
Computer-aided molecular design of imidazole-based absorbents for CO2 capture
Keywords: دامنه کاربرد; QSPR; De novo; Applicability domain; CO2 capture; Imidazole;
PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals
Keywords: دامنه کاربرد; AD; Applicability Domain; API; Active Pharmaceutical Ingredient; B; Bioaccumulative; BCF; BioConcentration Factor; bor AD; borderline Applicability Domain; CAS; Chemicals Abstracts Service; CEC; Contaminants of Emerging Concern; EMEA; European Medicines A
Are some “safer alternatives” hazardous as PBTs? The case study of new flame retardants
Keywords: دامنه کاربرد; AD; applicability domain; BCF; bioconcentration factor; BDBP-TAZTO; 1.3-bis(2,3-dibromopropyl)-5-allyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; BFR; brominated flame retardants; bor AD; borderline applicability domain; BPA-BDPP; bisphenol A tetraphenyl diph
A QSAR for the prediction of rate constants for the reaction of VOCs with nitrate radicals
Keywords: دامنه کاربرد; QSAR; PLS; Nitrate degradation; Applicability domain; External validation; Diversity selection;
A new integrated in silico strategy for the assessment and prioritization of persistence of chemicals under REACH
Keywords: دامنه کاربرد; REACH; Registration, Evaluation, Authorisation and restriction of CHemicals; P; persistent; nP; non-persistent; vP; very persistent; nP/P; non-persistent/persistent; P/vP; persistent/very persistent; HL; half-lives; DT50; disappearance time 50; PBT; persi
Quantitative structure-activity relationship study on potent anticancer compounds against MOLT-4 and P388 leukemia cell lines
Keywords: دامنه کاربرد; QSAR method; Anticancer; paDEL descriptors; Applicability domain; Cell lines; NCI database;
Integrated in silico strategy for PBT assessment and prioritization under REACH
Keywords: دامنه کاربرد; REACH; Registration, Evaluation, Authorisation and Restriction of Chemicals; (Q)SAR; (quantitative) structure-activity relationship; ECHA; European Chemicals Agency; UBA; Umweltbundesamt; MCDM; multi-criteria decision making; WoE; weight of evidence; AD;
Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models
Keywords: دامنه کاربرد; QSAR; Bioconcentration factor; REACH; Applicability domain; Fish;
Introducing conformal prediction in predictive modeling for regulatory purposes. A transparent and flexible alternative to applicability domain determination
Keywords: دامنه کاربرد; Applicability domain; CAESAR; Confidence predictor; Conformal prediction; MOE descriptors; Conformity score; Random forest; REACH; Signature descriptors;
Evaluation of QSAR models for predicting the partition coefficient (log P) of chemicals under the REACH regulation
Keywords: دامنه کاربرد; log P; log Kow; REACH; QSAR; Applicability domain;
On a simple approach for determining applicability domain of QSAR models
Keywords: دامنه کاربرد; Applicability domain; Leverage; OECD; Outlier; QSAR; Standardization
Identification of potential PBT behavior of personal care products by structural approaches
Keywords: دامنه کاربرد; PCP; personal care products; WWTPs; wastewater treatment plants; PBT; persistent, bioaccumulative and toxic; QSAR; quantitative structure-activity relationship; OPBT; occurrent, persistent, bioaccumulative and toxic; PPCPs; pharmaceuticals and personal
Predicting the reaction rate constants of micropollutants with hydroxyl radicals in water using QSPR modeling
Keywords: دامنه کاربرد; Molecular descriptors; Hydroxyl radical; Reaction rate constant; Micropollutants; Applicability domain;
Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study
Keywords: دامنه کاربرد; OPFRs; organophosphate flame retardants; TCEP; Tris(2-chloroethyl)phosphate; TCPP; Tris(2-chloroisopropyl)phosphate; TPrP; Tris(2-chloroisopropyl)phosphate; DnBP; di-n-butylphosphate; TEHP; Tris(2-ethylhexyl)phosphate; TPhP; triphenylphosphate; TEP; triet
Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF)
Keywords: دامنه کاربرد; QSAR; REACH; Bioconcentration factor; Applicability domain;
Estimation of the chemical-induced eye injury using a weight-of-evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): Part I: Irritation potential
Keywords: دامنه کاربرد; 3Rs; refinement, reduction and replacement; AD; applicability domain; ADME; absorption, distribution, metabolism, and excretion; ANN; artificial neural network; ANNE; artificial neural network ensemble; Architecture; particular combination of neurons and
Development and validation of theoretical linear solvation energy relationship models for toxicity prediction to fathead minnow (pimephales promelas)
Keywords: دامنه کاربرد; TLSER models; Fathead minnow; Electron donor-acceptor interaction; Mode of action; Applicability domain;
Development of in silico models for predicting LSER molecular parameters and for acute toxicity prediction to fathead minnow (Pimephales promelas)
Keywords: دامنه کاربرد; Mode of action; LSER parameters; QSAR; Acute toxicity; Applicability domain;
Integrated testing strategy (ITS) for bioaccumulation assessment under REACH
Keywords: دامنه کاربرد; AD; applicability domain; B; bioaccumulative; BAF; bioaccumulation factor; BCF; bioconcentration factor; BMF; biomagnification factor; C&L; classification and labelling; CLP; classification, labelling and packaging regulation; CSA; chemical safety assessm
Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods
Keywords: دامنه کاربرد; AD; applicability domain; AUC; area under the curve; T3; 3,5,3â²-Triiodo-l-thyronine; THR; thyroid hormone receptor; EDCs; endocrine disrupting chemicals; EF; enrichment factor; EPA; US Environmental Protection Agency; PDB; Protein Data Bank; QSAR; Quant
Flour concentration prediction using GAPLS and GAWLS focused on data sampling issues and applicability domain
Keywords: دامنه کاربرد; Data splitting; Applicability domain; Statistical modeling; Fluorescence spectroscopy; NIR spectroscopy
A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH
Keywords: دامنه کاربرد; QSARs; Read-across; Structural alerts; Applicability domain; Consensus; Cost-efficiency; PBT; CMR; Endocrine disruption; Skin sensitisation;
Strategic parameter search method based on prediction errors and data density for efficient product design
Keywords: دامنه کاربرد; Product design; Design of experiments; QSPR; Applicability domain; OCSVM; Gaussian process
In silico identification of human pregnane X receptor activators from molecular descriptors by machine learning approaches
Keywords: دامنه کاربرد; hPXR; Machine learning approaches; Applicability domain;
Structure-based predictions of 13C-NMR chemical shifts for a series of 2-functionalized 5-(methylsulfonyl)-1-phenyl-1H-indoles derivatives using GA-based MLR method
Keywords: دامنه کاربرد; 13C-NMR; QSPR; Nuclear magnetic resonance; Chemical shift calculation; GA-MLR; Applicability domain
QSAR classification models for the prediction of endocrine disrupting activity of brominated flame retardants
Keywords: دامنه کاربرد; ED; endocrine disrupting; REACH; Registration, Evaluation, Authorization and Restriction of Chemicals; QSAR; quantitative structure-activity relationship; OECD; Organization for Economic Cooperation and Development; BFRs; brominated flame retardants; T4
Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning
Keywords: دامنه کاربرد; (Benzo)triazoles; Partitioning; REACH; QSPR; Applicability domain;
A soft sensor method based on values predicted from multiple intervals of time difference for improvement and estimation of prediction accuracy
Keywords: دامنه کاربرد; Soft sensor; Time difference; Prediction error; Applicability domain; Distance to model; Ensemble prediction
Experimental determination and prediction of bilitranslocase transport activity
Keywords: دامنه کاربرد; Drug target; Bilitranslocase transport activity; Inhibition constants; Classification; Predictive models; Artificial neural network; Variable selection; Applicability domain
Determination and prediction of xenoestrogens by recombinant yeast-based assay and QSAR
Keywords: دامنه کاربرد; Xenoestrogens; Yeast-based assay; QSAR; Partial least squares; External validation; Applicability domain