Keywords: Face; facial esthetics; facial beauty; beauty; smile esthetics; smiles; predictors; NA; Not applicable;
مقالات ISI (ترجمه نشده)
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Keywords: AOP; adverse outcome pathway; CERAPP; Collaborative Estrogen Receptor Activity Prediction Project; EDC; endocrine disrupting chemical; ER; estrogen receptor; HT; high-throughput; IUPAC; International Union of Pure and Applied Chemistry; InChI; Internation
Keywords: Maladie d'Alzheimer; Psychothérapie; Stade très sévère; Rire; Sourire; Alzheimer's disease; Psychotherapy; Late stage; Smiles; Laughter;
Keywords: ANN; artificial neural network; ASTM; American Society for Testing and Materials; CFR; Cooperative Fuels Research; CN; cetane number; DCN; derived cetane number; HMF; 5-(hydroxymethyl)furfural; IQT; Ignition Quality Tester; mdRMSE; mean-delta-root-mean-sq
Prediction of gas chromatographic retention indices based on Monte Carlo method
Keywords: QSPR; Molecular graph; SMILES; Monte Carlo; Gas chromatographic retention indices;
Keywords: Smiles; Facial expressions; Eye-movements; Schizophrenia;
Keywords: ToxCast; Food additive; Food contact substance; Pesticide; High-throughput screening; CASRN; chemical abstract services registration number; EAFUS; Everything Added to Food in the US; EPA; US Environmental Protection Agency; ER; estrogen receptor; FDA; US
Keywords: 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: ACE; abundance-based coverage estimators; BGC; biosynthetic gene cluster; CI; confidence interval; CID; Compound Identifiers; FAS; fatty acid synthase; InChI; International Chemical Identifier; KS; ketosynthase; MIBiG; Minimum Information about Biosynthet
Keywords: 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: SPM; sequential pattern mining; SPIRIT; sequential pattern mining with regular expression constraints; KEGG; Kyoto Encyclopedia of Genes and Genomes; KGML; KEGG Markup Language; ASN; Abstract Syntax Notation; SMILES; simplified molecular-input line-entry
Development of human biotransformation QSARs and application for PBT assessment refinement
Keywords: 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
QSPR in forensic analysis - The prediction of retention time of pesticide residues based on the Monte Carlo method
Keywords: Pesticides; QSPR; Molecular graph; SMILES; Gas chromatographic retention indices;
The anesthetic action of some polyhalogenated ethers-Monte Carlo method based QSAR study
Keywords: General anesthetics; Polyhalogenated ethers; Quantitative structure-activity relationship; Monte carlo; SMILES;
LC-MS/MS method for the simultaneous quantification of luteolin, wedelolactone and apigenin in mice plasma using hansen solubility parameters for liquid-liquid extraction: Application to pharmacokinetics of Eclipta alba chloroform fraction
Keywords: APG; Apigenin; CE; Collision Energy; CXP; Collision Exit Potential; DP; Declustering Potential; EP; Entrance potential; FDA; Food and drug administration; GA; Genetic Algorithm; HSP; Hansen Solubility Parameters; I·S; Internal Standard; LLE; Liquid-liqui
Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera) through a k-nearest neighbor model
Keywords: Pesticides; Honey bees; k-NN; In silico models; Acute contact toxicity; EFSA; European Food Safety Authority; US-EPA; Unites States Environmental Protection Agency; k-NN; K-Nearest Neighbor; LD50; Dose killing half the test organisms after a specified tes
Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles
Keywords: SMILES; Skin sensitization; OECD principles; QSAR; Monte Carlo method; CORAL software;
Linking existing in vitro dermal absorption data to physicochemical properties: Contribution to the design of a weight-of-evidence approach for the safety evaluation of cosmetic ingredients with low dermal bioavailability
Keywords: In silico prediction; Dermal absorption; Modelling; Bioavailability; Risk assessment; Cosmetic ingredient; Physicochemical properties; Safety evaluation; A; daily amount of product exposed to per kg body weight; CDK; Chemistry Development Kit; DA; dermal
The Monte Carlo technique as a tool to predict LOAEL
Keywords: QSAR; LOAEL; SMILES; Ecology; Drug toxicity; Optimal descriptor;
PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals
Keywords: 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: 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
Integrated in silico strategy for PBT assessment and prioritization under REACH
Keywords: 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;
Simplified molecular input line entry system-based descriptors in QSAR modeling for HIV-protease inhibitors
Keywords: HIV-protease; Descriptors; QSAR; Monte Carlo method; SMILES; CORAL software;
Monte Carlo method based QSAR modeling of maleimide derivatives as glycogen synthase kinase-3β inhibitors
Keywords: QSAR; SMILES; Monte Carlo method; Glycogen synthase kinase-3β inhibitors; CORAL software; Maleimide derivatives
Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure–activity relationship approaches
Keywords: amino-substituted nitrogen heterocyclic ureas; descriptors; KDR inhibitors; QSAR; SiRMS; SMILES
Examining the feasibility of mixture risk assessment: A case study using a tiered approach with data of 67 pesticides from the Joint FAO/WHO Meeting on Pesticide Residues (JMPR)
Keywords: Mixture toxicology; Mixture risk assessment; Dose addition; Hazard index; Pesticide; JMPR; ADI; acceptable daily intake; AL; acceptable level; CAG; cumulative assessment group; EL; exposure level; GAP; good agricultural practice; GEMS; Global Environment
Predicting the cytotoxicity of ionic liquids using QSAR model based on SMILES optimal descriptors
Keywords: Cytotoxicity; Ionic liquids; QSAR; SMILES; CORAL software;
Student smiles and the negotiation of epistemics in L2 classrooms
Keywords: Epistemic status; Smiles; Classroom interaction; Conversation Analysis; L2 classrooms;
In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method
Keywords: QSAR/QSPR; SMILES; β-Cyclodextrin; CORAL software; Monte Carlo method;
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: 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
NLP-inspired structural pattern recognition in chemical application
Keywords: Structural pattern recognition; Grammar inference; Natural language processing; Chemical descriptors; SMILES; Activity prediction
Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors
Keywords: Aromatase inhibitors; Breast cancer; QSAR; SMILES; CORAL software; Data mining
QSAR model based on SMILES of inhibitory rate of 2, 3-diarylpropenoic acids on AKR1C3
Keywords: 2, 3-diarylpropenoic acids; AKR1C3 inhibitor; SMILES; CORAL; QSAR
QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method
Keywords: QSAR; SMILES; HEPT; CORAL software; Computer-aided drug design; Monte Carlo method
Study on the antagonists for the orphan G protein-coupled receptor GPR55 by quantitative structure–activity relationship
Keywords: MLR; SMILES; CoMFA; CoMSIA; GPR55 antagonists
SMILES-based quantitative structure–property relationships for half-wave potential of N-benzylsalicylthioamides
Keywords: QSPR; SMILES; CORAL software; Half-wave potential; N-benzylsalicylthioamide
METHODS FOR SIMILARITY-BASED VIRTUAL SCREENING
Keywords: Algorithms; Virtual Screening; Fingerprints; SMILES; LINGOsim
SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL
Keywords: 5-HT1A receptor; QSAR; Arylpiperazines; SMILES; CORAL software
CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna
Keywords: QSAR; SMILES; Molecular graph; CORAL software; Toxicity to Daphnia magna
Audible smiles and frowns affect speech comprehension
Keywords: Smiles; Speech comprehension; Emotion; Affect perception; Motor resonance
Chemoinformatics: A view of the field and current trends in method development
Keywords: MCS; maximum common subgraph; MMP; matched molecular pair; QSAR; quantitative structure-activity relationship; ROC; receiver operating characteristic; SMILES; simplified molecular input line entry specification; SVM; support vector machine; Chemoinforma
A canonical form of the complex reaction mechanism
Keywords: SMILES; Symbolic algebra; Canonicity; Mechanism operations; Mechanisms merging
The effect of formulations and experimental conditions on in vitro human skin permeation-Data from updated EDETOX database
Keywords: GLM; general linear model; MAE; mean absolute error; QSAR; quantitative structure-activity relationship; RT; regression trees; SC; stratum corneum; SMILES; simplified molecular input line specifications; QSAR; Skin; Dermal; Permeation; Absorption; In vi
CORAL: Building up the model for bioconcentration factor and defining it’s applicability domain
Keywords: QSPR; SMILES; Bioconcentration factor; Optimal descriptor; Co-evolution of correlations
Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy
Keywords: QSAR; SMILES; Toxicity towards rat; Optimal descriptor; Balance of correlation; Co-evolution of correlation
Capability for ozone high-precision retrieval on JEM/SMILES observation
Keywords: SMILES; Limb-emission sounding; Ozone; Stratosphere; Retrieval; Optimal estimation method
A preference for genuine smiles following social exclusion
Keywords: Social exclusion; Ostracism; Smiles; Face perception; Emotions
Custom-made hinged spacers in revision knee surgery for patients with infection, bone loss and instability
Keywords: Infection; Revision; SMILES; Hinge
You smile–I smile: Emotion expression in social interaction
Keywords: Emotion; Facial expression; Facial mimicry; Interaction; Smiles