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المؤلفون: Anders Gunnarsson, Anders Hogner, Giuseppina La Sala, Andrey I. Frolov, Christian Tyrchan, Karl Edman
المصدر: Journal of Chemical Information and Modeling. 61:3667-3680
مصطلحات موضوعية: General Chemical Engineering, Allosteric regulation, Computational biology, Library and Information Sciences, Ligands, 01 natural sciences, Receptors, Glucocorticoid, Glucocorticoid receptor, Allosteric Regulation, Transcription (biology), 0103 physical sciences, Coactivator, Humans, Binding site, Binding Sites, 010304 chemical physics, Chemistry, General Chemistry, Ligand (biochemistry), 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Nuclear receptor, Signal transduction, Peptides, Allosteric Site, Protein Binding
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المؤلفون: Gavin O’Mahony, Jens Petersen, Margareta Ek, Rebecca Rae, Carina Johansson, Liu Jianming, Nina Prokoph, Fredrik Bergström, Krister Bamberg, Fabrizio Giordanetto, Bader Zarrouki, Daniel Karlsson, Anders Hogner
المصدر: ACS Med Chem Lett
مصطلحات موضوعية: Organic Chemistry, Drug Discovery, Biochemistry
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aeb97e97c30eaf13c919752499d38ef
https://europepmc.org/articles/PMC9014497/ -
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المؤلفون: Leonardo De Maria, Ekaterina L. Ratkova, Flaviu Cipcigan, Paul Smith, Jason Crain, Anders Hogner, Antonio Llinas
المصدر: Journal of Chemical Information and Modeling. 61:263-269
مصطلحات موضوعية: chemistry.chemical_classification, Cell Membrane Permeability, Membrane permeability, Chemistry, General Chemical Engineering, Molecular Conformation, General Chemistry, Library and Information Sciences, Peptides, Cyclic, Small molecule, Permeability, Cyclic peptide, Computer Science Applications, Permeability (electromagnetism), Biophysics, Peptides
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المؤلفون: Oriol Gracia Carmona, Joan Gilabert, Victor Guallar, Anders Hogner
المساهمون: Barcelona Supercomputing Center
المصدر: UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)مصطلحات موضوعية: Informàtica::Aplicacions de la informàtica::Bioinformàtica [Àrees temàtiques de la UPC], Work (thermodynamics), Entropy, General Chemical Engineering, Monte Carlo method, Molecular Dynamics Simulation, Molecular dynamics, Library and Information Sciences, Ligands, Chemical structure, Receptors, Convergence (routing), Statistical physics, Free energy, Cluster analysis, Monte Carlo, Physics, Markov chain, Proteins, Sampling (statistics), General Chemistry, Computer Science Applications, Molecular Dynamics Simulations, Thermodynamics, Probability distribution, Simulacio per ordinador, Recuita simulada (Matemàtica), Monte Carlo Method, Computer simulations, Protein Binding
وصف الملف: application/pdf
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المؤلفون: Christian Tyrchan, Robert Soliva, Martí Municoy, Oriol Gracia Carmona, Martin J. Packer, Daniel Soler, Joan Gilabert, Victor Guallar, Anders Hogner, Samantha Jayne Hughes, Christoph Grebner, Daniel Lecina
المصدر: Journal of Chemical Theory and Computation. 15:6243-6253
مصطلحات موضوعية: 010304 chemical physics, Markov chain, Computer science, Monte Carlo method, Proteins, Energy landscape, Sampling (statistics), Ligands, 01 natural sciences, Markov Chains, Computer Science Applications, Ranking, Drug Design, 0103 physical sciences, Convergence (routing), Computer-aided, Thermodynamics, Physical and Theoretical Chemistry, Monte Carlo Method, Algorithm, Algorithms, Monte Carlo algorithm, Protein Binding
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المؤلفون: Benjamin G. Perry, Rommie E. Amaro, Claudia R. Gordijo, Cora Scholten, Andrew R. Leach, Alexander Hillisch, Kristina Edfeldt, Johanna M. Jansen, Uta Lessel, Gerhard F. Ecker, Rima Al-awar, Matthieu Schapira, Daniel Kuhn, Masoud Vedadi, John D. Chodera, Suzanne Ackloo, Ian Dunham, Robert A. Batey, Wendy D. Cornell, Ingo Muegge, Ulrich A. K. Betz, Hatylas Azevedo, Cristian Bologa, Yoshua Bengio, Kumar Singh Saikatendu, Timothy M. Willson, Aled M. Edwards, Vijayaratnam Santhakumar, John Moult, Alpha A. Lee, Patrick Riley, Michael K. Gilson, Matthew H. Todd, Gerhard Hessler, Cheryl H. Arrowsmith, Andrea Volkamer, Tudor I. Oprea, Anders Hogner, John J. Irwin
مصطلحات موضوعية: Public–private partnership, Open science, Development (topology), Computer science, Drug discovery, Critical assessment, Relevance (information retrieval), Benchmarking, Cache, Data science
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1e23031ffc540b08feca94dc5f23b802
https://doi.org/10.33774/chemrxiv-2021-rzq4n -
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المؤلفون: Suzanne Ackloo, Rima Al-awar, Rommie E. Amaro, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey, Yoshua Bengio, Ulrich A.K. Betz, Cristian G. Bologa, John D. Chodera, Wendy D. Cornell, Ian Dunham, Gerhard F. Ecker, Kristina Edfeldt, Aled M. Edwards, Michael K. Gilson, Claudia R. Gordijo, Gerhard Hessler, Alexander Hillisch, Anders Hogner, John J. Irwin, Johanna M. Jansen, Daniel Kuhn, Andrew R. Leach, Alpha A. Lee, Uta Lessel, John Moult, Ingo Muegge, Tudor I. Oprea, Benjamin G. Perry, Patrick Riley, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Matthieu Schapira, Cora Scholten, Matthew H. Todd, Masoud Vedadi, Andrea Volkamer, Timothy M. Willson
مصطلحات موضوعية: public-private partnership, machine learning, in silico design, CACHE, open science, small molecule drug discovery, artificial intelligence, computational chemistry, hit-finding challenges
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14ff20377f97c4f069e09484e87a7f2c
https://doi.org/10.26434/chemrxiv-2021-rzq4n -
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المؤلفون: Kenneth L. Granberg, Zhong-Qing Yuan, Bo Lindmark, Karl Edman, Johan Kajanus, Anders Hogner, Marcus Malmgren, Gavin O’Mahony, Anneli Nordqvist, Jan Lindberg, Stefan Tångefjord, Michael Kossenjans, Christian Löfberg, Jonas Brånalt, Dongmei Liu, Nidhal Selmi, Grigorios Nikitidis, Peter Nordberg, Ahlke Hayen, Anna Aagaard, Eva Hansson, Majlis Hermansson, Ida Ivarsson, Rasmus Jansson-Löfmark, Ulla Karlsson, Ulrika Johansson, Lena William-Olsson, Judith Hartleib-Geschwindner, Krister Bamberg
المصدر: Journal of Medicinal Chemistry. 62:1385-1406
مصطلحات موضوعية: Male, 0301 basic medicine, Molecular Structure, Sodium, Heart, 030204 cardiovascular system & hematology, Kidney, Protective Agents, Rats, Sprague-Dawley, Structure-Activity Relationship, 03 medical and health sciences, Receptors, Mineralocorticoid, 030104 developmental biology, 0302 clinical medicine, Oxazines, Drug Discovery, Potassium, Animals, Homeostasis, Humans, Molecular Medicine, Rats, Wistar, Renal Insufficiency, Chronic, Mineralocorticoid Receptor Antagonists
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المؤلفون: Jonas Henriksson, Anders Hogner, Ingemar Nilsson, Jonatan Enström, Johan Westin, Magnus Norrby, Farzad Faramarzi, Philip Werner, Christoph Grebner, Jonas Boström
المصدر: Future Medicinal Chemistry. 8:1739-1752
مصطلحات موضوعية: Models, Molecular, 0301 basic medicine, Computer science, Interface (Java), Virtual reality, Ligands, 03 medical and health sciences, Human–computer interaction, Drug Discovery, Humans, Web application, Pharmacology, Internet, Virtual screening, SIMPLE (military communications protocol), business.industry, Usability, Modular design, Visualization, Molecular Docking Simulation, 030104 developmental biology, Pharmaceutical Preparations, Drug Design, Quantum Theory, Molecular Medicine, business