QSAR analysis of the toxicity of phenols and thiophenols using MLR and ANN
Keywords: بزرگسال ; QSAR; Phenols; Thiophenols; Photobacterium phosphoreum; Artificial neural network;
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Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines
Keywords: بزرگسال ; Sigma receptors; Arylalkylamine; Pan-affinity; QSAR;
CORAL: Binary classifications (active/inactive) for drug-induced liver injury
Keywords: بزرگسال ; QSAR; Drug-induced liver injury; Monte Carlo method; Predictive toxicology; Risk assessment;
Design, synthesis, molecular modeling and anti-hyperglycemic evaluation of quinazolin-4(3H)-one derivatives as potential PPARγ and SUR agonists
Keywords: بزرگسال ; Quinazolin-4(3H)-one; PPARγ; Sulfonylurea; Docking; Pharmacophore; QSAR; Anti-hyperglycemic; VOWUQQBKMFKUCG-UHFFFAOYSA-N;
Synthesis and QSAR study of novel α-methylene-γ-butyrolactone derivatives as antifungal agents
Keywords: بزرگسال ; α-benzylidene-γ-lactone derivatives; Antifungal activity; QSAR; Heuristic method; Cytotoxicity;
Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling
Keywords: بزرگسال ; Docking; Endocrine disruption; PFASs; QSAR; Thyroid hormone; Thyroxine; Transport protein transthyretin;
Ecotoxicity and QSAR studies of glycerol ethers in Daphnia magna
Keywords: بزرگسال ; Daphnia magna; Ecotoxicity; Glycerol derivative; Solvent; QSAR;
GQSAR modeling and combinatorial library generation of 4-phenylquinazoline-2-carboxamide derivatives as antiproliferative agents in human Glioblastoma tumors
Keywords: بزرگسال ; GBM; Glioblastoma multiforme; TSPO; translocator protein; MPTP; mitochondrial permeability transition pore; ANT; adenine nucleotide transporter; VDAC; voltage dependent anion channel; QSAR; quantitative structure activity relationship; GQSAR; Group QSAR;
Global versus local QSAR models for predicting ionic liquids toxicity against IPC-81 leukemia rat cell line: The predictive ability
Keywords: بزرگسال ; Global models; Local model; QSAR; Ionic liquids; Toxicity against the leukemia rat cell line IPC-81;
A QSAR study of integrase strand transfer inhibitors based on a large set of pyrimidine, pyrimidone, and pyridopyrazine carboxamide derivatives
Keywords: بزرگسال ; QSAR; Integrase; Carboxamides; HIV-1; OPS; PLS;
Quantitative structure activity relationship study of p38α MAP kinase inhibitors
Keywords: بزرگسال ; QSAR; Genetic algorithm; Stepwise; Multiple linear regression; Pyrazole derivative;
Synthesis, antimicrobial, anticancer evaluation and QSAR studies of Nâ²-substituted benzylidene/2-hydroxynaphthalen-1-ylmethylene/3-phenylallylidene/5-oxopentylidene -4-(2-oxo-2-(4H-1,2,4-triazol-4-yl) methylamino)benzohydrazides
Keywords: بزرگسال ; 1,2,4-Triazole derivatives; Antimicrobial; Anticancer; QSAR;
Importance of hydrogen bonding and aromaticity indices in QSAR modeling of the antioxidative capacity of selected (poly)phenolic antioxidants
Keywords: بزرگسال ; QSAR; Antioxidative activity; Phenolic compounds; Hydrogen bond energy; Thermodynamic parameters;
Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles
Keywords: بزرگسال ; SMILES; Skin sensitization; OECD principles; QSAR; Monte Carlo method; CORAL software;
Utility of published DNA reactivity alerts
Keywords: بزرگسال ; Mutagenicity; Ames test; Expert review; Derek Nexus; Sarah Nexus; ICH M7; QSAR;
3D-QSAR models to predict anti-cancer activity on a series of protein P38 MAP kinase inhibitors
Keywords: بزرگسال ; QSAR; Anti-cancer; MLR; PLS; MNRL; Neural Network (NN); Cross-validation (CV);
QSAR models for prediction study of HIV protease inhibitors using support vector machines, neural networks and multiple linear regression
Keywords: بزرگسال ; QSAR; HIV protease inhibitors; Support vector machines; Neural networks;
Chemical photoallergy: photobiochemical mechanisms, classification, and risk assessments
Keywords: بزرگسال ; 3T3 NRU PT; 3T3 neutral red uptake phototoxicity testing; AOP; adverse outcome pathway; DEREK; deductive estimation of risk from existing knowledge; HOMO-LUMO gap; energy gap between the highest occupied molecular orbital and the lowest unoccupied molecul
Novel coumarins and related copper complexes with biological activity: DNA binding, molecular docking and in vitro antiproliferative activity
Keywords: بزرگسال ; Coumarin; Anticancer; Copper complexes; DNA binding; Molecular docking; QSAR;
Recent advances on CDK inhibitors: An insight by means of in silico methods
Keywords: بزرگسال ; CDKs; In silico methods; Molecular modelling; Molecular dynamics; HVTS; QSAR;
QSAR studies on antimony(III) halide complexes with N-substituted thiourea derivatives
Keywords: بزرگسال ; Biological Inorganic Chemistry; Antimony(III) halide; Thiourea; Cytotoxicity; QSAR;
Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models
Keywords: بزرگسال ; Factor XIIa; Virtual high-throughput screening; Data mining; QSAR; Drug discovery; Signature;
ADME properties evaluation in drug discovery: Prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling
Keywords: بزرگسال ; Plasma protein binding; ADME; QSAR; NSGA-II; Consensus model;
2D-QSAR study of fullerene nanostructure derivatives as potent HIV-1 protease inhibitors
Keywords: بزرگسال ; Fullerene nanostructure; HIV-1 protease; QSAR; PCA; GAPLS; MLR; Regression;
Comparison and validation of an in vitro skin sensitization strategy using a data set of 33 chemical references
Keywords: بزرگسال ; Ac; Acylating agents; ACD; Allergic Contact Dermatitis; AOP; Adverse Outcome Pathway; ARE; Antioxidant Response Element; DC; dendritic cell; DMSO; dimethyl sulfoxide; DNCB; dinitrochlorobenzene; DPRA; Direct Peptide Reactivity Assay; ECVAM; European Centr
A comparative QSAR analysis and molecular docking studies of phenyl piperidine derivatives as potent dual NK1R antagonists/serotonin transporter (SERT) inhibitors
Keywords: بزرگسال ; QSAR; Molecular docking; Neurokinin 1 receptor antagonists; Serotonin transporter (SERT) inhibitors; in silico-screening;
Initial fate assessment of teratogenic drug trimipramine and its photo-transformation products - Role of pH, concentration and temperature
Keywords: بزرگسال ; Photo-degradation; QSAR; Antidepressant; Biodegradability; Teratogenicity; Mutagenicity;
Synthesis, photodynamic activity, and quantitative structure-activity relationship modelling of a series of BODIPYs
Keywords: بزرگسال ; Photodynamic therapy; BODIPY; Tumor cells; Singlet oxygen; QSAR;
QSAR-driven design, synthesis and discovery of potent chalcone derivatives with antitubercular activity
Keywords: بزرگسال ; Tuberculosis; In silico design; QSAR; Nitroaromatic compounds; Chalcone; Anti-TB agents;
Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets
Keywords: بزرگسال ; Hierarchical classification of chemicals; Scaffold trees; HIV; Non-nucleoside reverse transcriptase inhibitors; Nucleoside analog reverse-transcriptase inhibitors; QSAR;
Parallel screening of drug-like natural compounds using Caco-2 cell permeability QSAR model with applicability domain, lipophilic ligand efficiency index and shape property: A case study of HIV-1 reverse transcriptase inhibitors
Keywords: بزرگسال ; Parallel screening; HIV-1 RT; Docking; QSAR; Natural compounds; Lipophilic ligand efficiency; DAMFIVLRNUMVEJ-UHFFFAOYSA-N;
The Monte Carlo technique as a tool to predict LOAEL
Keywords: بزرگسال ; QSAR; LOAEL; SMILES; Ecology; Drug toxicity; Optimal descriptor;
Prediction of pharmacokinetic and toxicological parameters of a 4-phenylcoumarin isolated from geopropolis: In silico and in vitro approaches
Keywords: بزرگسال ; ADME/Tox; absorption, distribution, metabolism, excretion and toxicity; CNM; cinnamoyloxy-mammeisin; HPLC; high performance liquid chromatography; HREIMS; high-resolution electron-spray ionization mass spectrometry; MeOH; methanol; NMR; nuclear magnetic r
3D-QSAR study and design of 4-hydroxyamino α-pyranone carboxamide analogues as potential anti-HCV agents
Keywords: بزرگسال ; Hepatitis C virus (HCV); Direct acting antivirals; QSAR; COMSIA; Design;
Receptor binding profiles and quantitative structure–affinity relationships of some 5-substituted-N,N-diallyltryptamines
Keywords: بزرگسال ; DALT; Psychedelic; QSAR; Tryptamine; N,N-Diallyltryptamine; 5-Methoxy-N,N-diallyltryptamine; Hallucinogen; Receptor binding; Psychopharmacology
Quantitative structure-activity relationship based modeling of substituted indole Schiff bases as inhibitor of COX-2
Keywords: بزرگسال ; COX-2 inhibitors; Physicochemical parameters; QSAR;
Data ArticleDataset of curcumin derivatives for QSAR modeling of anti cancer against P388 cell line
Keywords: بزرگسال ; QSAR; Murine leukemia cell line; MLRA;
Expert QSAR system for predicting the bioconcentration factor under the REACH regulation
Keywords: بزرگسال ; QSAR; Bioaccumulation; BCF; Expert system; TGD; VEGA;
Integrative approaches for identification of novel ISCL inhibitors in Leishmaniasis: A computational insight into the structure
Keywords: بزرگسال ; ISCL; inositol phosphosphingolipid phospholipase C-Like; KEGG; Kyoto encyclopedia of genes and genomes; PC; phosphatidyl choline; PI; phosphatidyl inositol; PE; phosphatidyl ethanolamine; PS; phosphatidyl serine; QSAR; quantitative structure activity rela
A DFT-based QSAR study on inhibition of human dihydrofolate reductase
Keywords: بزرگسال ; Dihydrofolate reductase; Diaminopyrimidine; DFT; Descriptors; QSAR; QSARins;
QSAR analysis for some β-carboline derivatives as anti-tumor
Keywords: بزرگسال ; QSAR; β-Carboline; 3D-QSAR; V-Life Science; PLS;
Preselection of A- and B- modified d-homo lactone and d-seco androstane derivatives as potent compounds with antiproliferative activity against breast and prostate cancer cells - QSAR approach and molecular docking analysis
Keywords: بزرگسال ; Antiproliferative activity; Artificial neural networks; Chemometrics; d-homo lactone and d-seco androstane derivatives; Molecular docking; QSAR;
Type (I, II) errors variable selection in quantitative structure activity relationships
Keywords: بزرگسال ; QSAR; Distribution-based variable selection; Type (I) error; Type (II) error; Variable selection; Ordering of descriptors; Pre-selection
Identification of androgen receptor antagonists: In vitro investigation and classification methodology for flavonoid
Keywords: بزرگسال ; Methodology; Androgen; Flavonoids; MD simulations; QSAR; CoMSIA;
3D-QSAR modelling dataset of bioflavonoids for predicting the potential modulatory effect on P-glycoprotein activity
Keywords: بزرگسال ; Molecular modelling; QSAR; Multiple linear regression; P-glycoprotein; Flavonoids; Herb-drug interaction;
Semi empirical and Ab initio methods for calculation of polarizability (α) and the hyperpolarizability (β) of substituted polyacetylene chain
Keywords: بزرگسال ; Ab initio; AM1; Hyper (polarizability); QSAR; Polyacetylene;
Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method
Keywords: بزرگسال ; QSAR; Toxicity; Pimephales promelas; Monte carlo method; CORAL software;
Prediction of cellulose dissolution in ionic liquids using molecular descriptors based QSAR model
Keywords: بزرگسال ; Ionic liquid; Cellulose; Molecular descriptors; Prediction; QSAR;
Discovery of N-(benzyloxy)-1,3-diphenyl-1H-pyrazole-4-carboxamide derivatives as potential antiproliferative agents by inhibiting MEK
Keywords: بزرگسال ; MEK; mitogen-activated protein kinase; BRAF; V-RAF murine sarcoma viral oncogene homologue B1; ERK; extracellular regulated kinase; BRAFV600E; V600E mutant BRAF; BRAFV600K; V600K mutant BRAF; IC50; half maximal inhibitory concentration; GI50; the concentr
QSAR modeling of antimalarial activity of urea derivatives using genetic algorithm–multiple linear regressions
Keywords: بزرگسال ; QSAR; Genetic algorithm; Multiple linear regression; Antimalarial; Urea derivatives