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1
المؤلفون: Sonny Gan, Valerie J. Gillet, Eleanor J. Gardiner, David A. Cosgrove
المصدر: Journal of Chemical Information and Modeling. 54:3302-3319
مصطلحات موضوعية: Clustering high-dimensional data, Fuzzy clustering, Cyclooxygenase 2 Inhibitors, business.industry, General Chemical Engineering, Statistics as Topic, Correlation clustering, Single-linkage clustering, Pattern recognition, General Chemistry, Library and Information Sciences, computer.software_genre, Spectral clustering, Computer Science Applications, CURE data clustering algorithm, Drug Discovery, Cluster Analysis, Artificial intelligence, Data mining, business, Cluster analysis, computer, Algorithms, k-medians clustering, Mathematics
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2
المصدر: Crystal Growth & Design. 14:165-171
مصطلحات موضوعية: chemistry.chemical_classification, Ab initio, Thermodynamics, General Chemistry, Condensed Matter Physics, Cocrystal, Stability (probability), Relative stability, Crystal, chemistry, Computational chemistry, Pairing, Non-covalent interactions, Molecule, General Materials Science
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3
المصدر: Journal of Chemical Information and Modeling. 52:757-769
مصطلحات موضوعية: Models, Molecular, Property (programming), Computer science, General Chemical Engineering, Drug Evaluation, Preclinical, Molecular Conformation, ComputingMethodologies_IMAGEPROCESSINGANDCOMPUTERVISION, Data_CODINGANDINFORMATIONTHEORY, Library and Information Sciences, Ligands, computer.software_genre, User-Computer Interface, Wavelet, Signal processing, business.industry, Proteins, Wavelet transform, Pattern recognition, General Chemistry, Grid, Computer Science Applications, Data point, Area Under Curve, Data mining, Artificial intelligence, business, computer, Image compression, Data compression
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4
المؤلفون: Eleanor J. Gardiner, Peter Willett, John D. Holliday, Caroline O'Dowd
المصدر: Future Medicinal Chemistry. 3:405-414
مصطلحات موضوعية: Pharmacology, Quantitative structure–activity relationship, Databases, Factual, Computer science, Fingerprint (computing), Quantitative Structure-Activity Relationship, Structural diversity, Scaffold hopping, computer.software_genre, Pharmaceutical Preparations, Similarity (network science), Artificial Intelligence, Drug Design, Encoding (memory), Drug Discovery, Molecular Medicine, Data mining, computer
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5
المصدر: Journal of Molecular Biology. 396:264-279
مصطلحات موضوعية: Models, Molecular, Quantitative Biology::Biomolecules, Nucleosome binding, Chemistry, Superhelix, Base pair, Geometry, DNA, Bending, Models, Theoretical, Molecular Dynamics Simulation, Chromatin Assembly and Disassembly, Crystallography, X-Ray, Curvature, Models, Biological, Biomechanical Phenomena, Nucleosomes, Crystallography, Structural Biology, Bending moment, Nucleic Acid Conformation, Total curvature, Nucleosome, Protein Structure, Quaternary, Molecular Biology
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6
المصدر: Journal of Chemical Information and Modeling. 49:2761-2773
مصطلحات موضوعية: Models, Molecular, Mathematical optimization, Databases, Factual, Computer science, General Chemical Engineering, Population, Molecular Conformation, Library and Information Sciences, Ligands, Multi-objective optimization, Set (abstract data type), Low energy, Drug Discovery, Genetic algorithm, Humans, Enzyme Inhibitors, education, Clique, education.field_of_study, Cyclin-Dependent Kinase 2, Thrombin, General Chemistry, Computer Science Applications, Tetrahydrofolate Dehydrogenase, Orders of magnitude (time), Mutation, Thermodynamics, Pharmacophore, Algorithm, Algorithms
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7
المؤلفون: Yogendra Patel, Eleanor J. Gardiner, Valerie J. Gillet, John D. Holliday, Maciej Haranczyk, Jérôme Hert, Peter Willett, Nurul Hashimah Ahamed Hassain Malim
المصدر: Statistical Analysis and Data Mining: The ASA Data Science Journal. 2:103-114
مصطلحات موضوعية: Virtual screening, biology, Computer science, business.industry, Turbo, Fingerprint (computing), Pattern recognition, biology.organism_classification, Computer Science Applications, Similarity (network science), Artificial intelligence, business, Analysis, Information Systems
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8
المؤلفون: Eleanor J. Gardiner, Christopher A. Hunter, Peter Willett
المصدر: Algorithms, Vol 2, Iss 1, Pp 448-469 (2009)
Algorithms
Volume 2
Issue 1
Pages 448-469مصطلحات موضوعية: lcsh:T55.4-60.8, Computer science, structural fingerprint, transcription factor binding site, Computational biology, Bioinformatics, Genome, DNA sequencing, lcsh:QA75.5-76.95, Theoretical Computer Science, Set (abstract data type), chemistry.chemical_compound, sequence-dependent structure, lcsh:Industrial engineering. Management engineering, Numerical Analysis, Fingerprint (computing), Chromosome, DNA structure, DNA binding site, Computational Mathematics, Computational Theory and Mathematics, chemistry, Fourier transform, lcsh:Electronic computers. Computer science, DNA, Function (biology)
وصف الملف: application/pdf
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9
المصدر: Journal of Chemical Information and Modeling. 47:354-366
مصطلحات موضوعية: Virtual screening, Molecular Structure, Computer science, General Chemical Engineering, Computational Biology, General Medicine, General Chemistry, Edge (geometry), Library and Information Sciences, Computer Science Applications, ComputingMethodologies_PATTERNRECOGNITION, Iterated function, Molecular descriptor, Cluster (physics), Cluster Analysis, DECIPHER, Substructure, Cluster analysis, Algorithm, Algorithms, Chemical database
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المؤلفون: Valerie J. Gillet, Eleanor J. Gardiner
المصدر: Journal of chemical information and modeling. 55(9)
مصطلحات موضوعية: Informatics, Association rule learning, Computer science, General Chemical Engineering, Library and Information Sciences, computer.software_genre, Machine learning, Structure-Activity Relationship, Knowledge extraction, Feature (machine learning), Formal concept analysis, Pharmacological Phenomena, Structure (mathematical logic), Molecular Structure, business.industry, General Chemistry, Computer Science Applications, Cheminformatics, Pattern recognition (psychology), Data mining, Artificial intelligence, Rough set, business, computer, Algorithm, Algorithms