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المؤلفون: Michele Wichmann, Gregory A. Landrum, Jaime Rodríguez-Guerra, Dominique Sydow, Andrea Volkamer, Daria Goldmann
المصدر: Journal of Chemical Information and Modeling. 59:4083-4086
مصطلحات موضوعية: Computer science, General Chemical Engineering, Library and Information Sciences, computer.software_genre, 01 natural sciences, Workflow, Software, 0103 physical sciences, Computer Aided Design, Computer Simulation, computer.programming_language, Graphical user interface, 010304 chemical physics, business.industry, General Chemistry, Python (programming language), 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Models, Chemical, Drug Design, Computer-aided, business, Software engineering, computer
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المؤلفون: Alejandro Aguayo-Orozco, Liliana Capinha, Nazanin Golbamaki, Enrico Mombelli, Matthias Wehr, Bart van der Burg, Daria Goldmann, Nanette G Vrijenhoek, Thomas Exner, Richard Maclennan, Katharina Brotzmann, Ulf Norinder, Oliver Hatley, Alice Limonciel, Thomas Braunbeck, Sylvia Escher, Barbara Zdrazil, Frédéric Y. Bois, Paul Jennings, Emilio Benfenati, Domenico Gadaleta, Jose Castel, Ciarán Fisher, Sankalp Jain, Anthony Long, Rabea Graepel, Laia Tolosa, Andrew White, Bob van de Water, Barbara M.A. van Vugt-Lussenburg, Paul Walker, Annette Bitsch, Olivier Taboureau, Iain Gardner
المساهمون: AIMMS, Molecular and Computational Toxicology, Publica
المصدر: Toxicology in Vitro, 79:105269, 1-16. Elsevier Limited
Escher, S E, Aguayo-Orozco, A, Benfenati, E, Bitsch, A, Braunbeck, T, Brotzmann, K, Bois, F, van der Burg, B, Castel, J, Exner, T, Gadaleta, D, Gardner, I, Goldmann, D, Hatley, O, Golbamaki, N, Graepel, R, Jennings, P, Limonciel, A, Long, A, Maclennan, R, Mombelli, E, Norinder, U, Jain, S, Capinha, L S, Taboureau, O T, Tolosa, L, Vrijenhoek, N G, van Vugt-Lussenburg, B M A, Walker, P, van de Water, B, Wehr, M, White, A, Zdrazil, B & Fisher, C 2022, ' Integrate mechanistic evidence from new approach methodologies (NAMs) into a read-across assessment to characterise trends in shared mode of action ', Toxicology in Vitro, vol. 79, 105269, pp. 1-16 . https://doi.org/10.1016/j.tiv.2021.105269
Escher, S E, Aguayo-Orozco, A, Benfenati, E, Bitsch, A, Braunbeck, T, Brotzmann, K, Bois, F, van der Burg, B, Castel, J, Exner, T, Gadaleta, D, Gardner, I, Goldmann, D, Hatley, O, Golbamaki, N, Graepel, R, Jennings, P, Limonciel, A, Long, A, Maclennan, R, Mombelli, E, Norinder, U, Jain, S, Capinha, L S, Taboureau, O T, Tolosa, L, Vrijenhoek, N G, van Vugt-Lussenburg, B M A, Walker, P, van de Water, B, Wehr, M, White, A, Zdrazil, B & Fisher, C 2022, ' Integrate mechanistic evidence from new approach methodologies (NAMs) into a read-across assessment to characterise trends in shared mode of action ', Toxicology in Vitro, vol. 79, 105269 . https://doi.org/10.1016/j.tiv.2021.105269
Toxicology in Vitro
Toxicology In Vitro, 79مصطلحات موضوعية: Test strategy, Mechanistic hazard assessment, Adverse Outcome Pathways, Computer science, In silico, Gene Expression Profiling, Liver steatosis, Carboxylic Acids, General Medicine, Computational biology, Toxicology, AOP-network, Fatty Liver, Differentially expressed genes, Workflow, Action (philosophy), NAM, Read-across, Adverse Outcome Pathway, Animals, Humans, Computer Simulation, Zebrafish
وصف الملف: application/pdf
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المصدر: ChemMedChem. 13:2281-2289
مصطلحات موضوعية: 0301 basic medicine, Quantitative structure–activity relationship, Biochemical Phenomena, Computer science, 030226 pharmacology & pharmacy, Biochemistry, Machine Learning, Set (abstract data type), 03 medical and health sciences, Partial charge, 0302 clinical medicine, Cytochrome P-450 Enzyme System, Phase (matter), Drug Discovery, Humans, Organic Chemicals, General Pharmacology, Toxicology and Pharmaceutics, Representation (mathematics), Pharmacology, Stochastic Processes, Organic Chemistry, Filter (signal processing), Random forest, 030104 developmental biology, Models, Chemical, Cheminformatics, Molecular Medicine, Biological system, Databases, Chemical
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المؤلفون: Barbara Zdrazil, Daria Goldmann, Gerhard F. Ecker, Daniela Digles
المصدر: Journal of Computer-Aided Molecular Design
مصطلحات موضوعية: 0301 basic medicine, Drug Industry, Computer science, Process (engineering), Pharmacoinformatics, Data extraction, computer.software_genre, 01 natural sciences, Workflow engine, Biological Science Disciplines, Article, Workflow, 03 medical and health sciences, Structure-Activity Relationship, Drug Discovery, Physical and Theoretical Chemistry, Pharmacophore modeling, Data curation, Molecular Structure, QSAR, Computational Biology, Proteins, chEMBL, Data science, Pipeline (software), Computer-aided drug discovery, 0104 chemical sciences, Computer Science Applications, TRPV1, 010404 medicinal & biomolecular chemistry, 030104 developmental biology, Drug Design, Data integration, computer, Software
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6498ef4276a65739d9bf55693a75edd7
https://doi.org/10.1007/s10822-016-9990-4 -
5Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening
المؤلفون: Daria, Goldmann, Peter, Pakfeifer, Steffen, Hering, Gerhard F, Ecker
المصدر: Future medicinal chemistry
مصطلحات موضوعية: Models, Molecular, nervous system, Peripheral Nervous System, Drug Evaluation, Preclinical, Humans, TRPV Cation Channels, lipids (amino acids, peptides, and proteins), Analgesics, Non-Narcotic, Ligands, Algorithms, Article
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المؤلفون: Angela, Schöffmann, Laurin, Wimmer, Daria, Goldmann, Sophia, Khom, Juliane, Hintersteiner, Igor, Baburin, Thomas, Schwarz, Michael, Hintersteininger, Peter, Pakfeifer, Mouhssin, Oufir, Matthias, Hamburger, Thomas, Erker, Gerhard F, Ecker, Marko D, Mihovilovic, Steffen, Hering
المصدر: Journal of Medicinal Chemistry
مصطلحات موضوعية: Male, Patch-Clamp Techniques, Polyunsaturated Alkamides, Receptors, GABA-A, Article, Mice, Structure-Activity Relationship, Xenopus laevis, Alkaloids, Anti-Anxiety Agents, Piperidines, Oocytes, Animals, Benzodioxoles, Maze Learning
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المصدر: Future medicinal chemistry. 6(5)
مصطلحات موضوعية: Pharmacology, Computational model, Computer science, Pharmacoinformatics, Computational Biology, TRPV Cation Channels, chEMBL, Public domain, Data science, Small Molecule Libraries, Open data, Drug Discovery, Molecular Medicine, Humans, Biological Assay, Relevant information, PubChem, Databases, Chemical, Protein Binding