المؤلفون: Godoy, Andre Schutzer, Nakamura, Aline Minalli, Douangamath, Alice, Song, Yun, Noske, Gabriela Dias, Gawriljuk, Victor Oliveira, Fernandes, Rafaela Sachetto, Pereira, Humberto D.Muniz, Oliveira, Ketllyn Irene Zagato, Fearon, Daren, Dias, Alexandre, Krojer, Tobias, Fairhead, Michael, Powell, Alisa, Dunnet, Louise, Brandao-Neto, Jose, Skyner, Rachael, Chalk, Rod, Bajusz, Dávid, Bege, Miklós, Borbás, Anikó, Keseru, György Miklós, Von Delft, Frank, Oliva, Glaucius

المصدر: Nucleic Acids Research. 51(10):5255-5270

مصطلحات موضوعية: Naturvetenskap, Biologi, Biokemi och molekylärbiologi, Natural Sciences, Biological Sciences, Biochemistry and Molecular Biology

الوصول الحر: https://lup.lub.lu.se/record/1fce2f7f-e6b9-41ef-a559-02f629d08b01Test
http://dx.doi.org/10.1093/nar/gkad314Test

المؤلفون: Gahbauer, Stefan, Correy, Galen J, Schuller, Marion, Ferla, Matteo P, Doruk, Yagmur Umay, Rachman, Moira, Wu, Taiasean, Diolaiti, Morgan, Wang, Siyi, Neitz, R Jeffrey, Fearon, Daren, Radchenko, Dmytro S, Moroz, Yurii S, Irwin, John J, Renslo, Adam R, Taylor, Jenny C, Gestwicki, Jason E, von Delft, Frank, Ashworth, Alan, Ahel, Ivan, Shoichet, Brian K, Fraser, James S

المصدر: Proceedings of the National Academy of Sciences of the United States of America. 120(2)

مصطلحات موضوعية: Theory Of Computation, Biochemistry and Cell Biology, Biological Sciences, Medicinal and Biomolecular Chemistry, Chemical Sciences, Built Environment and Design, Information and Computing Sciences, Design, Emerging Infectious Diseases, Vaccine Related, Biodefense, Prevention, Lung, Infectious Diseases, Pneumonia & Influenza, Development of treatments and therapeutic interventions, 5.1 Pharmaceuticals, Generic health relevance, Humans, SARS-CoV-2, COVID-19, Crystallography, Pandemics, Ligands, Molecular Docking Simulation, Protease Inhibitors, Antiviral Agents, coronavirus, macrodomain, virtual screening, fragment-based drug discovery

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/3qr8j49tTest

المؤلفون: Grosjean, Harold, Işık, Mehtap, Aimon, Anthony, Mobley, David, Chodera, John, von Delft, Frank, Biggin, Philip C

المصدر: Journal of Computer-Aided Molecular Design. 36(4)

مصطلحات موضوعية: Medicinal and Biomolecular Chemistry, Chemical Sciences, 5.1 Pharmaceuticals, Development of treatments and therapeutic interventions, Generic health relevance, Binding Sites, Drug Design, Ligands, Protein Binding, Proteins, Pleckstrin-homology domain interacting protein, Bromodomain, Fragment-based drug design, Crystallography, High-throughput screening, SAMPL challenge, Theoretical and Computational Chemistry, Medicinal & Biomolecular Chemistry, Medicinal and biomolecular chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/33m7p4xnTest

المؤلفون: Schimunek, Johannes, Seidl, Philipp, Elez, Katarina, Hempel, Tim, Le, Tuan, Noé, Frank, Olsson, Simon, Raich, Lluís, Winter, Robin, Gokcan, Hatice, Gusev, Filipp, Gutkin, Evgeny, Isayev, Olexandr, Kurnikova, Maria, Narangoda, Chamali, Zubatyuk, Roman, Bosko, Ivan, Furs, Konstantin, Karpenko, Anna, Kornoushenko, Yury, Shuldau, Mikita, Yushkevich, Artsemi, Benabderrahmane, Mohammed, Bousquet-Melou, Patrick, Bureau, Ronan, Charton, Beatrice, Cirou, Bertrand, Gil, Gérard, Allen, William, Sirimulla, Suman, Watowich, Stanley, Antonopoulos, Nick, Epitropakis, Nikolaos, Krasoulis, Agamemnon, Pitsikalis, Vassilis, Theodorakis, Stavros, Kozlovskii, Igor, Maliutin, Anton, Medvedev, Alexander, Popov, Petr, Zaretckii, Mark, Eghbal-Zadeh, Hamid, Halmich, Christina, Hochreiter, Sepp, Mayr, Andreas, Ruch, Peter, Widrich, Michael, Berenger, Francois, Kumar, Ashutosh, Yamanishi, Yoshihiro, Zhang, Kam, Bengio, Emmanuel, Bengio, Yoshua, Jain, Moksh, Korablyov, Maksym, Liu, Cheng-Hao, Gilles, Marcous, Glaab, Enrico, Barnsley, Kelly, Iyengar, Suhasini, Ondrechen, Mary Jo, Haupt, V. Joachim, Kaiser, Florian, Schroeder, Michael, Pugliese, Luisa, Albani, Simone, Athanasiou, Christina, Beccari, Andrea, Carloni, Paolo, d'Arrigo, Giulia, Gianquinto, Eleonora, Goßen, Jonas, Hanke, Anton, Joseph, Benjamin, Kokh, Daria, Kovachka, Sandra, Manelfi, Candida, Mukherjee, Goutam, Muñiz-Chicharro, Abraham, Musiani, Francesco, Nunes-Alves, Ariane, Paiardi, Giulia, Rossetti, Giulia, Sadiq, S. Kashif, Spyrakis, Francesca, Talarico, Carmine, Tsengenes, Alexandros, Wade, Rebecca, Copeland, Conner, Gaiser, Jeremiah, Olson, Daniel, Roy, Amitava, Venkatraman, Vishwesh, Wheeler, Travis, Arthanari, Haribabu, Blaschitz, Klara, Cespugli, Marco, Durmaz, Vedat, Fackeldey, Konstantin, Fischer, Patrick, Gorgulla, Christoph, Gruber, Christian, Gruber, Karl, Hetmann, Michael, Kinney, Jamie, Das, Krishna, Pandita, Shreya, Singh, Amit, Steinkellner, Georg, Tesseyre, Guilhem, Wagner, Gerhard, Wang, Zi-Fu, Yust, Ryan, Druzhilovskiy, Dmitry, Filimonov, Dmitry, Pogodin, Pavel, Poroikov, Vladimir, Rudik, Anastassia, Stolbov, Leonid, Veselovsky, Alexander, de Rosa, Maria, Simone, Giada De, Gulotta, Maria, Lombino, Jessica, Mekni, Nedra, Perricone, Ugo, Casini, Arturo, Embree, Amanda, Gordon, D. Benjamin, Lei, David, Pratt, Katelin, Voigt, Christopher, Chen, Kuang-Yu, Jacob, Yves, Krischuns, Tim, Lafaye, Pierre, Zettor, Agnès, Rodríguez, M. Luis, White, Kris, Fearon, Daren, von Delft, Frank, Walsh, Martin, Horvath, Dragos, Brooks, Charles, Falsafi, Babak, Ford, Bryan, García-Sastre, Adolfo, Lee, Sang Yup, Naffakh, Nadia, Varnek, Alexandre, Klambauer, Guenter, Hermans, Thomas

المساهمون: Johannes Kepler Universität (JKU), Laboratoire de Photophysique et Photochimie Supramoléculaires et Macromoléculaires (PPSM), École normale supérieure - Cachan (ENS Cachan)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Freie Universität Berlin, Departament de Quimica Fisica and Institut de Quimica Teorica i Computacional (IQTCUB), Universitat de Barcelona (UB), Carnegie Mellon University Pittsburgh (CMU), Institute for Scintillation Materials of NASU, National Academy of Sciences of Ukraine = Національна академія наук України = Académie nationale des sciences d'Ukraine (NASU / НАН України), Centre d'Etudes et de Recherche sur le Médicament de Normandie (CERMN), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU), CRIANN, Centre de Ressources Informatiques de Haute-Normandie, France (CRIHAN), Biologie des ARN et virus influenza - RNA Biology of Influenza Virus (CNRS-UMR3569), Institut Pasteur Paris (IP)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Génétique moléculaire des virus à ARN, Institut Pasteur Paris (IP)-Centre National de la Recherche Scientifique (CNRS), Ingénierie des Anticorps (plate-forme) - Antibody Engineering (Platform), Criblage chémogénomique et biologique (Plateforme) - Chemogenomic and Biological Screening Platform (PF-CCB), Institut Pasteur Paris (IP)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)

المصدر: ISSN: 1868-1743.

مصطلحات موضوعية: SARS-Cov2, computational drug discovery, covid-19, [SDV]Life Sciences [q-bio], [CHIM]Chemical Sciences, [INFO]Computer Science [cs]

العلاقة: info:eu-repo/semantics/altIdentifier/pmid/37833243; pasteur-04269641; https://pasteur.hal.science/pasteur-04269641Test; https://pasteur.hal.science/pasteur-04269641/documentTest; https://pasteur.hal.science/pasteur-04269641/file/Molecular%20Informatics%20-%202023%20-%20Schimunek%20-%20A%20community%20effort%20in%20SARS%E2%80%90CoV%E2%80%902%20drug%20discovery.pdfTest; PUBMED: 37833243

الإتاحة: https://doi.org/10.1002/minf.202300262Test
https://pasteur.hal.science/pasteur-04269641Test
https://pasteur.hal.science/pasteur-04269641/documentTest
https://pasteur.hal.science/pasteur-04269641/file/Molecular%20Informatics%20-%202023%20-%20Schimunek%20-%20A%20community%20effort%20in%20SARS%E2%80%90CoV%E2%80%902%20drug%20discovery.pdfTest

المؤلفون: de Souza Neto, Lauro Ribeiro, Montoya, Bogar Omar, Brandão-Neto, José, Verma, Anil, Bowyer, Sebastian, Moreira-Filho, José Teófilo, Dantas, Rafael Ferreira, Neves, Bruno Junior, Andrade, Carolina Horta, von Delft, Frank, Owens, Raymond J., Furnham, Nicholas, Silva-Jr, Floriano Paes

المصدر: Scientific Reports ; volume 14, issue 1 ; ISSN 2045-2322

مصطلحات موضوعية: Multidisciplinary

الإتاحة: https://doi.org/10.1038/s41598-024-52018-2Test
https://www.nature.com/articles/s41598-024-52018-2.pdfTest
https://www.nature.com/articles/s41598-024-52018-2Test

المؤلفون: Schuller, Marion, Correy, Galen J, Gahbauer, Stefan, Fearon, Daren, Wu, Taiasean, Díaz, Roberto Efraín, Young, Iris D, Carvalho Martins, Luan, Smith, Dominique H, Schulze-Gahmen, Ursula, Owens, Tristan W, Deshpande, Ishan, Merz, Gregory E, Thwin, Aye C, Biel, Justin T, Peters, Jessica K, Moritz, Michelle, Herrera, Nadia, Kratochvil, Huong T, Aimon, Anthony, Bennett, James M, Brandao Neto, Jose, Cohen, Aina E, Dias, Alexandre, Douangamath, Alice, Dunnett, Louise, Fedorov, Oleg, Ferla, Matteo P, Fuchs, Martin R, Gorrie-Stone, Tyler J, Holton, James M, Johnson, Michael G, Krojer, Tobias, Meigs, George, Powell, Ailsa J, Rack, Johannes Gregor Matthias, Rangel, Victor L, Russi, Silvia, Skyner, Rachael E, Smith, Clyde A, Soares, Alexei S, Wierman, Jennifer L, Zhu, Kang, O’Brien, Peter, Jura, Natalia, Ashworth, Alan, Irwin, John J, Thompson, Michael C, Gestwicki, Jason E, von Delft, Frank, Shoichet, Brian K, Fraser, James S, Ahel, Ivan

المصدر: Science Advances. 7(16)

مصطلحات موضوعية: Theory Of Computation, Biochemistry and Cell Biology, Biological Sciences, Medicinal and Biomolecular Chemistry, Chemical Sciences, Information and Computing Sciences, Prevention, Infectious Diseases, Vaccine Related, Pneumonia & Influenza, Pneumonia, Lung, Emerging Infectious Diseases, Biodefense, 5.1 Pharmaceuticals, Development of treatments and therapeutic interventions, Catalytic Domain, Crystallography, X-Ray, Humans, Models, Molecular, Molecular Docking Simulation, Protein Binding, Protein Conformation, SARS-CoV-2, Viral Nonstructural Proteins, COVID-19 Drug Treatment, QCRG Structural Biology Consortium

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/9499n6d3Test

المؤلفون: Krojer, Tobias, Fraser, James S, von Delft, Frank

مصطلحات موضوعية: Biochemistry and Cell Biology, Biological Sciences, Networking and Information Technology R&D (NITRD), Allosteric Regulation, Allosteric Site, Humans, Ligands, Protein Binding, Protein Conformation, Proteins, Medicinal and Biomolecular Chemistry, Biophysics, Biochemistry and cell biology

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/4qf609m4Test

المؤلفون: Schuller, Marion, Correy, Galen J, Gahbauer, Stefan, Fearon, Daren, Wu, Taiasean, Díaz, Roberto Efraín, Young, Iris D, Martins, Luan Carvalho, Smith, Dominique H, Schulze-Gahmen, Ursula, Owens, Tristan W, Deshpande, Ishan, Merz, Gregory E, Thwin, Aye C, Biel, Justin T, Peters, Jessica K, Moritz, Michelle, Herrera, Nadia, Kratochvil, Huong T, Consortium, QCRG Structural Biology, Aimon, Anthony, Bennett, James M, Neto, Jose Brandao, Cohen, Aina E, Dias, Alexandre, Douangamath, Alice, Dunnett, Louise, Fedorov, Oleg, Ferla, Matteo P, Fuchs, Martin, Gorrie-Stone, Tyler J, Holton, James M, Johnson, Michael G, Krojer, Tobias, Meigs, George, Powell, Ailsa J, Rack, Johannes Gregor Matthias, Rangel, Victor L, Russi, Silvia, Skyner, Rachael E, Smith, Clyde A, Soares, Alexei S, Wierman, Jennifer L, Zhu, Kang, Jura, Natalia, Ashworth, Alan, Irwin, John, Thompson, Michael C, Gestwicki, Jason E, von Delft, Frank, Shoichet, Brian K, Fraser, James S, Ahel, Ivan

المصدر: bioRxiv. 1(12-02)

مصطلحات موضوعية: Theory Of Computation, Biochemistry and Cell Biology, Biological Sciences, Medicinal and Biomolecular Chemistry, Chemical Sciences, Information and Computing Sciences, Lung, Prevention, Biodefense, Emerging Infectious Diseases, Infectious Diseases, Vaccine Related, 5.1 Pharmaceuticals, Development of treatments and therapeutic interventions, QCRG Structural Biology Consortium

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/969314vgTest

المؤلفون: Schimunek, Johannes, Seidl, Philipp, Elez, Katarina, Hempel, Tim, Le, Tuan, Noé, Frank, Olsson, Simon, Raich, Lluís, Winter, Robin, Gokcan, Hatice, Gusev, Filipp, Gutkin, Evgeny M, Isayev, Olexandr, Kurnikova, Maria G, Narangoda, Chamali H, Zubatyuk, Roman, Bosko, Ivan P, Furs, Konstantin V, Karpenko, Anna D, Kornoushenko, Yury V, Shuldau, Mikita, Yushkevich, Artsemi, Benabderrahmane, Mohammed, Bousquet-Melou, Patrick, Bureau, Ronan, Charton, Beatrice, Cirou, Bertrand, Gil, Gérard, Allen, William J, Sirimulla, Suman, Watowich, Stanley, Antonopoulos, Nick, Epitropakis, Nikolaos, Krasoulis, Agamemnon, Pitsikalis, Vassilis, Theodorakis, Stavros, Kozlovskii, Igor, Maliutin, Anton, Medvedev, Alexander, Popov, Petr, Zaretckii, Mark, Eghbal-Zadeh, Hamid, Halmich, Christina, Hochreiter, Sepp, Mayr, Andreas, Ruch, Peter, Widrich, Michael, Berenger, Francois, Kumar, Ashutosh, Yamanishi, Yoshihiro, Zhang, Kam, Bengio, Emmanuel, Bengio, Yoshua, Jain, Moksh, Korablyov, Maksym, Liu, Cheng-Hao, Gilles, Marcous, GLAAB, Enrico, Barnsley, Kelly, Iyengar, Suhasini M, Ondrechen, Mary Jo, Haupt, V Joachim, Kaiser, Florian, Schroeder, Michael, Pugliese, Luisa, Albani, Simone, Athanasiou, Christina, Beccari, Andrea, Carloni, Paolo, D'Arrigo, Giulia, Gianquinto, Eleonora, Goßen, Jonas, Hanke, Anton, Joseph, Benjamin P, Kokh, Daria B, Kovachka, Sandra, Manelfi, Candida, Mukherjee, Goutam, Muñiz-Chicharro, Abraham, Musiani, Francesco, Nunes-Alves, Ariane, Paiardi, Giulia, Rossetti, Giulia, Sadiq, S Kashif, Spyrakis, Francesca, Talarico, Carmine, Tsengenes, Alexandros, Wade, Rebecca, Copeland, Conner, Gaiser, Jeremiah, Olson, Daniel R, Roy, Amitava, Venkatraman, Vishwesh, Wheeler, Travis J, Arthanari, Haribabu, Blaschitz, Klara, Cespugli, Marco, Durmaz, Vedat, Fackeldey, Konstantin, Fischer, Patrick D, Gorgulla, Christoph, Gruber, Christian, Gruber, Karl, Hetmann, Michael, Kinney, Jamie E, Das, Krishna M Padmanabha, Pandita, Shreya, Singh, Amit, Steinkellner, Georg, Tesseyre, Guilhem, Wagner, Gerhard, Wang, Zi-Fu, Yust, Ryan J, Druzhilovskiy, Dmitry S, Filimonov, Dmitry, Pogodin, Pavel V, Poroikov, Vladimir, Rudik, Anastassia V, Stolbov, Leonid A, Veselovsky, Alexander V, De Rosa, Maria, Simone, Giada De, Gulotta, Maria R, Lombino, Jessica, Mekni, Nedra, Perricone, Ugo, Casini, Arturo, Embree, Amanda, Gordon, D Benjamin, Lei, David, Pratt, Katelin, Voigt, Christopher A, Chen, Kuang-Yu, Jacob, Yves, Krischuns, Tim, Lafaye, Pierre, Zettor, Agnès, Rodríguez, M Luis, White, Kris M, Fearon, Daren, von Delft, Frank, Walsh, Martin A, Horvath, Dragos, Brooks, Charles L, Falsafi, Babak, Ford, Bryan, García-Sastre, Adolfo, Lee, Sang Yup, Naffakh, Nadia, Varnek, Alexandre, Klambauer, Guenter, Hermans, Thomas M

المساهمون: Luxembourg Centre for Systems Biomedicine (LCSB): Biomedical Data Science (Glaab Group)

المصدر: Molecular Informatics (2023-10-13)

مصطلحات موضوعية: SARS-Cov2, computational drug discovery, covid-19, Organic Chemistry, Computer Science Applications, Drug Discovery, Molecular Medicine, Structural Biology, Human health sciences, Immunology & infectious disease, Life sciences, Physical, chemical, mathematical & earth Sciences, Sciences de la santé humaine, Immunologie & maladie infectieuse, Sciences du vivant, Physique, chimie, mathématiques & sciences de la terre

العلاقة: FNR14715687 - Combined In Silico Molecular Docking And In Vitro Experimental Assessment Of Drug Repurposing Candidates For Covid-19, 2020 (01/06/2020-30/11/2020) - Enrico Glaab; urn:issn:1868-1743; urn:issn:1868-1751; https://orbilu.uni.lu/handle/10993/57160Test; info:hdl:10993/57160; https://orbilu.uni.lu/bitstream/10993/57160/1/a-community-effort-to-discover-small-molecule-sars-co-v-2-inhibitors.pdfTest; scopus-id:2-s2.0-85176949170; info:pmid:37833243

الإتاحة: https://doi.org/10.1002/minf.202300262Test
https://orbilu.uni.lu/handle/10993/57160Test
https://orbilu.uni.lu/bitstream/10993/57160/1/a-community-effort-to-discover-small-molecule-sars-co-v-2-inhibitors.pdfTest

المؤلفون: Skaist Mehlman, Tamar, Biel, Justin T, Azeem, Syeda Maryam, Nelson, Elliot R, Hossain, Sakib, Dunnett, Louise, Paterson, Neil G, Douangamath, Alice, Talon, Romain, Axford, Danny, Orins, Helen, von Delft, Frank, Keedy, Daniel A

المساهمون: US Department of Education, City College of New York, National Science Foundation, National Institutes of Health

المصدر: eLife ; volume 12 ; ISSN 2050-084X

الإتاحة: https://doi.org/10.7554/elife.84632Test
https://cdn.elifesciences.org/articles/84632/elife-84632-v1.pdfTest
https://cdn.elifesciences.org/articles/84632/elife-84632-v1.xmlTest
https://elifesciences.org/articles/84632Test