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1دورية أكاديمية
المؤلفون: Laurianne David, Josep Arús-Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Jan M. Kriegl, Bernd Beck, Hongming Chen
المصدر: Frontiers in Pharmacology, Vol 10 (2019)
مصطلحات موضوعية: Artificial intelligence, deep learning, Chemogenomics, Large-scale data, pharmaceutical industry, Therapeutics. Pharmacology, RM1-950
وصف الملف: electronic resource
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2دورية أكاديمية
المؤلفون: Christofer S. Tautermann, Daniel Seeliger, Jan M. Kriegl
المصدر: Computational and Structural Biotechnology Journal, Vol 13, Iss C, Pp 111-121 (2015)
مصطلحات موضوعية: Molecular dynamics simulations, GPCR, Homology modeling, Water network, CC chemokine receptor 3, Muscarinic acetylcholine receptor 3, Biotechnology, TP248.13-248.65
وصف الملف: electronic resource
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3
المؤلفون: Jan M. Kriegl, Petra Schneider, Michael Bieler, Gisbert Schneider, Michael Reutlinger, Tiago Rodrigues
المصدر: Molecular Informatics. 35:192-198
مصطلحات موضوعية: Models, Molecular, 0301 basic medicine, Databases, Pharmaceutical, Computer science, Normal Distribution, Quantitative Structure-Activity Relationship, Machine learning, computer.software_genre, 01 natural sciences, Receptors, G-Protein-Coupled, Machine Learning, Small Molecule Libraries, Set (abstract data type), 03 medical and health sciences, symbols.namesake, Structural Biology, Kriging, Drug Discovery, Combinatorial Chemistry Techniques, Gaussian process, Virtual screening, 010405 organic chemistry, business.industry, Ant colony optimization algorithms, Organic Chemistry, Usability, chEMBL, 0104 chemical sciences, Computer Science Applications, Data set, 030104 developmental biology, Drug Design, symbols, Molecular Medicine, Data mining, Artificial intelligence, business, computer
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4
المؤلفون: Andreas Bergner, Ingo Muegge, Jan M. Kriegl
المصدر: Journal of computer-aided molecular design. 31(3)
مصطلحات موضوعية: 0301 basic medicine, Models, Molecular, Drug Industry, Computer science, Chemistry, Pharmaceutical, computer.software_genre, Machine learning, 01 natural sciences, 03 medical and health sciences, Software, Drug Discovery, Computer Aided Design, Humans, Physical and Theoretical Chemistry, Virtual screening, business.industry, Drug discovery, Computational Biology, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Identification (information), 030104 developmental biology, Cheminformatics, Software deployment, Drug Design, Computer-aided, Computer-Aided Design, Artificial intelligence, business, Software engineering, computer
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5
المؤلفون: Felix Reisen, Gisbert Schneider, Martin Weisel, Jan M. Kriegl
المصدر: Journal of Proteome Research. 9:6498-6510
مصطلحات موضوعية: Models, Molecular, Clique, Binding Sites, Matching (graph theory), Heuristic, Computer science, Property (programming), Structure (category theory), Computational Biology, Proteins, General Chemistry, Function (mathematics), Ligands, Biochemistry, Fuzzy logic, Protein Structure, Tertiary, Structure-Activity Relationship, Animals, Cluster Analysis, Humans, Geometric hashing, Algorithm, Algorithms, Protein Binding
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6
المؤلفون: Jan M. Kriegl, Martin Weisel, Gisbert Schneider
المصدر: ChemBioChem. 11:556-563
مصطلحات موضوعية: Models, Molecular, Protein Folding, Saccharomyces cerevisiae Proteins, Protein Conformation, Druggability, Structural diversity, Saccharomyces cerevisiae, Computational biology, Biology, Ligands, Biochemistry, HSP90 Heat-Shock Proteins, Databases, Protein, Molecular Biology, Topology (chemistry), Protein cavities, Binding Sites, Repertoire, Organic Chemistry, Proteins, Ligand (biochemistry), Combinatorial chemistry, Molecular Medicine, Protein folding, Neural Networks, Computer, Surface protein
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7
المؤلفون: Thomas R. Fox, Timon Schroeter, Jan M. Kriegl, Sebastian Mika, Fabian Rathke, Katja Hansen, Georg Rast
المصدر: Journal of Chemical Information and Modeling. 49:1486-1496
مصطلحات موضوعية: Quantitative structure–activity relationship, Computer science, General Chemical Engineering, hERG, Drug Evaluation, Preclinical, Quantitative Structure-Activity Relationship, Library and Information Sciences, computer.software_genre, 01 natural sciences, Inhibitory Concentration 50, 03 medical and health sciences, Potassium Channel Blockers, Humans, Bias correction, 030304 developmental biology, 0303 health sciences, End point, biology, Reproducibility of Results, Regression analysis, General Chemistry, Ether-A-Go-Go Potassium Channels, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, biology.protein, Regression Analysis, Neural Networks, Computer, Data mining, Scenario testing, computer
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8
المؤلفون: Ewgenij Proschak, Gisbert Schneider, Oliver Rau, Heiko Zettl, Jan M. Kriegl, Yusuf Tanrikulu, Martin Weisel, Manfred Schubert-Zsilavecz
المصدر: ChemMedChem. 4:41-44
مصطلحات موضوعية: Pharmacology, Virtual screening, Molecular model, Chemistry, Organic Chemistry, Scaffold hopping, Biochemistry, Combinatorial chemistry, PPAR gamma, Inhibitory Concentration 50, Structure-Activity Relationship, Drug Design, COS Cells, Chlorocebus aethiops, Drug Discovery, Animals, Molecular Medicine, Inhibitory concentration 50, Structure–activity relationship, Computer Simulation, PPAR alpha, Propionates, General Pharmacology, Toxicology and Pharmaceutics, Cells, Cultured, Software
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9
المؤلفون: Bernd Beck, Jan M. Kriegl, Daniel Seeliger
المصدر: Journal of computer-aided molecular design. 29(9)
مصطلحات موضوعية: Magnetic Resonance Spectroscopy, Databases, Factual, Drug Industry, Computer science, Data management, Chemistry, Pharmaceutical, Decision Making, Context data, Mass Spectrometry, Data-driven, Assay interference, Inhibitory Concentration 50, Data integrity, Drug Discovery, Inhibitory concentration 50, Profiling (information science), Computer Simulation, False Positive Reactions, Physical and Theoretical Chemistry, Drug industry, business.industry, Data science, Computer Science Applications, Data Accuracy, High-Throughput Screening Assays, business, Artifacts
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10
المؤلفون: Christofer S. Tautermann, Daniel Seeliger, Jan M. Kriegl
المصدر: Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal, Vol 13, Iss C, Pp 111-121 (2015)مصطلحات موضوعية: Drug, lcsh:Biotechnology, media_common.quotation_subject, Biophysics, Nanotechnology, Computational biology, Biology, Biochemistry, Article, Molecular dynamics, GPCR, Structural Biology, lcsh:TP248.13-248.65, Genetics, Homology modeling, media_common, G protein-coupled receptor, Muscarinic acetylcholine receptor 3, Drug discovery, Molecular dynamics simulations, CC chemokine receptor 3, Water network, Small molecule, Computer Science Applications, Biotechnology