Keywords: شیمیانفورماتیک; Cheminformatics; Metabolic modeling; Pathway design; Plant specialized metabolism;
مقالات ISI شیمیانفورماتیک (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: شیمیانفورماتیک; Physicochemical property; QSAR; Predictive models; Consensus; Cheminformatics; Persistent Organic Pollutants (POPs);
Keywords: شیمیانفورماتیک; N,Nâ²-disubstituted diamines; Polyamines; Anti-apicomplexa; NTDs; Cheminformatics;
In silico selection and cell-based characterization of selective and bioactive compounds for androgen-dependent prostate cancer cell
Keywords: شیمیانفورماتیک; ADT; androgen deprivation therapy; AR; androgen receptor; LBD; ligand binding domain; PCa; prostate cancer; SARM; selective androgen receptor modulator; VS; virtual screening; SBVS; structure-based virtual screening; WCRF; World Cancer Research Fund Inter
Keywords: شیمیانفورماتیک; Threshold of Toxicological Concern; TTC; Cosmetics; Cheminformatics; Cramer classification;
Keywords: شیمیانفورماتیک; Computational chemistry; Dative bonding; Density functional theory; Cheminformatics; Coupled cluster theory; Molecular modeling; Molecular informatics; Chemical data repositories;
Keywords: شیمیانفورماتیک; Open source; Cheminformatics; Molecular modeling; Software;
Keywords: شیمیانفورماتیک; Natural products; Synthetic drugs; Physicochemical properties; Cheminformatics; Principal component analysis;
Keywords: شیمیانفورماتیک; Structure based drug design; ABL; Aurora; Drug repurposing; Crystal structure; Cheminformatics
Keywords: شیمیانفورماتیک; Chemogenomics; Proteomics; Cheminformatics; Polypharmacology;
Keywords: شیمیانفورماتیک; Cloud computing; Molecular modelling; Cheminformatics; Computer aided-drug design; Virtual screening; Docking;
Keywords: شیمیانفورماتیک; PT, Prothrombin Time; APTT, Activated Partial Thromboplastin Time; μg/ml, micrograms per milliliters; DMSO, dimethyl sulfoxideMedicinal plants; Anticoagulant; PT; APTT; Cheminformatics
Targeting thioredoxin glutathione reductase as a potential antischistosomal drug target
Keywords: شیمیانفورماتیک; TGR; Antischistosomal drug discovery; Molecular targets; QSAR; Cheminformatics;
Combining machine learning models of in vitro and in vivo bioassays improves rat carcinogenicity prediction
Keywords: شیمیانفورماتیک; Carcinogenicity; Cancer; Assay; QSAR; Machine learning; Prediction; Cheminformatics;
Across the blood-brain barrier: Neurotherapeutic screening and characterization of naringenin as a novel CRMP-2 inhibitor in the treatment of Alzheimer's disease using bioinformatics and computational tools
Keywords: شیمیانفورماتیک; Naringenin; Collapsin response protein-2; Cheminformatics; Alzheimer's disease; Physicochemical properties;
From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library
Keywords: شیمیانفورماتیک; Cheminformatics; Structure-based design; ProteinsPlus; NAOMI;
ChemBCPP: A freely available web server for calculating commonly used physicochemical properties
Keywords: شیمیانفورماتیک; QSPR; Cheminformatics; Physiochemical property prediction; Machine learning; Web server;
Degradation of doxorubicin to non-toxic metabolites using Fe-Ni bimetallic nanoparticles
Keywords: شیمیانفورماتیک; Doxorubicin; Fe-Ni nanoparticles; Degradation; AKR; Anticancer activity; Cheminformatics;
In silico methods for predicting drug-drug interactions with cytochrome P-450s, transporters and beyond
Keywords: شیمیانفورماتیک; Cheminformatics; Computational; Docking; Machine learning; Modeling; Pharmacophore; Physiologically based pharmacokinetics;
Reaction analysis and visualization of ReaxFF molecular dynamics simulations
Keywords: شیمیانفورماتیک; ReaxFF molecular dynamics; Large scale simulation; VARxMD; Chemical reaction analysis and visualization; Chemical reaction mechanisms; Cheminformatics; Chemical reaction parsing; Reaction pathway analysis; Chemical structure processing
A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth
Keywords: شیمیانفورماتیک; Biological networks; Cheminformatics; Biochemical network simulations; Systems biology; Chemical biology; Mycobacterium tuberculosis;
Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
Keywords: شیمیانفورماتیک; Automated reaction mechanism generation; Parameter estimation; Thermodynamic properties; Quantum chemistry; Molecular structure; Cheminformatics
Informatics resources for tuberculosis - Towards drug discovery
Keywords: شیمیانفورماتیک; Tuberculosis; Bioinformatics; Cheminformatics; Database; Drug discovery;
Cluster analysis of the DrugBank chemical space using molecular quantum numbers
Keywords: شیمیانفورماتیک; Chemical space; Clustering; DrugBank; Virtual screening; Cheminformatics; Descriptors; Fingerprints;
Database of bioactive ring systems with calculated properties and its use in bioisosteric design and scaffold hopping
Keywords: شیمیانفورماتیک; Cheminformatics; Bioisosteric design; Scaffold; Scaffold hopping; Scaffold properties; Bioisosteric search;
Hole filling and library optimization: Application to commercially available fragment libraries
Keywords: شیمیانفورماتیک; Cheminformatics; Chemical fingerprint; Compound library optimization; Hole filling;
Early phase drug discovery: Cheminformatics and computational techniques in identifying lead series
Keywords: شیمیانفورماتیک; Hit-to-lead; Cheminformatics; Chemical databases; Lead-like properties; Drug-like properties; High throughput screening analysis;
Cheminformatics-based selection and synergism of herbal extracts with anticancer agents on drug resistance tumor cells-ACHN and A2780/CP cell lines
Keywords: شیمیانفورماتیک; Cheminformatics; Anticancer; Herbal extract; Synergism;
Informatics for cross-sample analysis with comprehensive two-dimensional gas chromatography and high-resolution mass spectrometry (GCxGC-HRMS)
Keywords: شیمیانفورماتیک; Cheminformatics; Comprehensive two-dimensional gas chromatography; High-resolution mass spectrometry; Biomarker discovery; Sample classification; Metabolomics;
PubChem BioAssays as a data source for predictive models
Keywords: شیمیانفورماتیک; Predictive models; PubChem; BioAssay; Cheminformatics; Bayesian
Troubleshooting computational methods in drug discovery
Keywords: شیمیانفورماتیک; ADME/Tox; Blood brain barrier; Cheminformatics; Computational methods; Docking and scoring functions; Homology modeling; Hybrid structure-based methods; Virtual screening techniques; QSAR
Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments
Keywords: شیمیانفورماتیک; Graph kernel; Support vector machine; Molecular graph; Cheminformatics; Structure–activity relationship
5-Aminopyrimidin-2-ylnitriles as Cathepsin K inhibitors
Keywords: شیمیانفورماتیک; Cathepsin K; Cheminformatics; Covalent inhibitor; Covalent adduct; Cysteine protease; Electrophilicity; Glutathione; Leatherface; Matched molecular pair analysis; MMPA; MoCoM; Molecular core matching; Molecule editor; SMARTS
Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors
Keywords: شیمیانفورماتیک; Glycogen phosphorylase; Enzyme inhibitor; Diabetes; Matched molecular pair analysis; MMPA; Molecular editor; Cheminformatics; Leatherface; QSAR; QSPR; Physicochemical properties; Solubility; Plasma protein binding; Tetrazole
Evaluation of hierarchical structured representations for QSPR studies of small molecules and polymers by recursive neural networks
Keywords: شیمیانفورماتیک; QSPR; Recursive neural network; Molecular representation; Cyclic structure; Cheminformatics; Poly(meth)acrylates; Ionic liquids
Cheminformatics based selection and cytotoxic effects of herbal extracts
Keywords: شیمیانفورماتیک; Cheminformatics; Herbal extract; Anticancer compound; Iran