Keywords: شباهت مولکولی; Quantum theory of atoms in molecules (QTAIM); Multidimensional atomic charges; QTAIM free valence indices; Molecular similarity; The source function; Interacting quantum atoms (IQAs);
مقالات ISI شباهت مولکولی (ترجمه نشده)
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Keywords: شباهت مولکولی; Toxicity prediction; In silico toxicology; Immune cells; Cytotoxicity; Molecular similarity;
Keywords: شباهت مولکولی; Virtual screening; Molecular shape; Molecular similarity
Keywords: شباهت مولکولی; Epigenetic targets; Virtual screening; Rescoring methods; Docking pose filtering; Machine learning; Molecular similarity
Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening
Keywords: شباهت مولکولی; Protein kinase CK2; In silico screening; Molecular similarity; Solvent dipole ordering; Kinase inhibitor; CK2; protein kinase CK2; TBB; 4,5,6,7-tetrabromo-1H-benzotriazole; IQA; [5-oxo-5,6-dihydroindolo(1,2-a)quinazolin-7-yl]acetic acid; DRB; 5,6-dichloro
MolShaCS: A free and open source tool for ligand similarity identification based on Gaussian descriptors
Keywords: شباهت مولکولی; Molecular similarity; Gaussian descriptors; MolShaCS
Benchmarking of HPCC: A novel 3D molecular representation combining shape and pharmacophoric descriptors for efficient molecular similarity assessments
Keywords: شباهت مولکولی; Molecular similarity; 3D description; Ligand-centric pharmacophoric description; Spherical harmonic molecular representation; Retrospective shape-based screening
Chemoinformatics: A view of the field and current trends in method development
Keywords: شباهت مولکولی; 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
Bioactivity landscape modeling: Chemoinformatic characterization of structure-activity relationships of compounds tested across multiple targets
Keywords: شباهت مولکولی; 2D/3D structure representations; Consensus activity cliffs; Molecular similarity; SAS maps; Scaffold hoping; Structure-landscape index;
Lipid-like sulfoxides and amine oxides as inhibitors of mast cell activation
Keywords: شباهت مولکولی; Mast cell activation and degranulation; Immunoglobulin E receptor; Membrane microdomains; Lipid rafts; Lipid-like compounds; Membrane-directed inhibitors; Computational filtering; Molecular similarity;
Towards a systematic characterization of the antiprotozoal activity landscape of benzimidazole derivatives
Keywords: شباهت مولکولی; Activity cliffs; Giardia; Molecular similarity; SAS maps; Structure–activity relationships; Trichomonas
Discovery of a novel protein kinase B inhibitor by structure-based virtual screening
Keywords: شباهت مولکولی; AKT; Cancer; Docking; Molecular similarity
Identification, structure–activity relationships and molecular modeling of potent triamine and piperazine opioid ligands
Keywords: شباهت مولکولی; Opioid receptor ligands; Mixture-based combinatorial libraries; Structure–activity relationships; Molecular similarity; Pharmacophore model
Quantitative structure–activity relationship (QSAR) approach for the selection of chelating mineral collectors
Keywords: شباهت مولکولی; Topological indices; Molecular similarity; Dissimilarity selection; Mineral collectors; Froth flotation
Conformation-opioid activity relationships of bicyclic guanidines from 3D similarity analysis
Keywords: شباهت مولکولی; Molecular similarity; Structure–activity relationships; Opioid receptor ligands; Multi-fusion similarity maps; Mixture-based combinatorial libraries
Combined 4D‐Fingerprint and Clustering Based Membrane‐Interaction QSAR Analyses for Constructing Consensus Caco‐2 Cell Permeation Virtual Screens
Keywords: شباهت مولکولی; Caco‐2 cell permeation; membrane; QSAR; universal 4D‐fingerprint descriptors; drug absorption; molecular similarity; cluster analysis
Novel DOCK clique driven 3D similarity database search tools for molecule shape matching and beyond: Adding flexibility to the search for ligand kin
Keywords: شباهت مولکولی; Molecular similarity; Gaussian functions; DOCK; Shape; Pharmacophores
Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches
Keywords: شباهت مولکولی; A2A; Database mining; Molecular similarity; Non-furan; Pharmacophore
Constructing plasma protein binding model based on a combination of cluster analysis and 4D-fingerprint molecular similarity analyses
Keywords: شباهت مولکولی; Molecular similarity; 4D-fingerprint similarity; HSA; Cluster analysis