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1دورية أكاديمية
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 -
2دورية أكاديمية
المؤلفون: Rohan Gorantla, Alžbeta Kubincová, Benjamin Suutari, Benjamin P. Cossins, Antonia S. J. S. Mey
مصطلحات موضوعية: Biochemistry, Pharmacology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, vast molecular libraries, smaller batch sizes, f1 score ), computational drug discovery, batch size based, overall correlation metrics, 30 compounds proved, robust al protocol, overall predictive power, machine learning models, large data sets, diverse data sets, gp model surpasses, data sets, scoring compounds, metrics describing, training data, systematically evaluate, subsequent cycles, square error, spearman rank, powerful tool, model ’, identify clusters
الإتاحة: https://doi.org/10.1021/acs.jcim.4c00220.s001Test
https://figshare.com/articles/journal_contribution/Benchmarking_Active_Learning_Protocols_for_Ligand-Binding_Affinity_Prediction/25352904Test -
3دورية أكاديمية
المؤلفون: Benjamin Mayer, Dario Kringel, Jörn Lötsch
مصطلحات موضوعية: Medicine, Microbiology, Pharmacology, Biotechnology, Immunology, Science Policy, Hematology, Infectious Diseases, Information Systems not elsewhere classified, Clinical pharmacology, computational drug discovery, data science, machine learning, applied artificial intelligence
الإتاحة: https://doi.org/10.6084/m9.figshare.24925950.v1Test
https://figshare.com/articles/journal_contribution/Artificial_intelligence_and_machine_learning_in_clinical_pharmacological_research/24925950Test -
4دورية أكاديمية
المؤلفون: Ayse A. Bekar-Cesaretli, Omeir Khan, Thu Nguyen, Dima Kozakov, Diane Joseph-Mccarthy, Sandor Vajda
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Biotechnology, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, using forced sampling, several recent papers, multiple initial seeds, computational drug discovery, ligand binding domains, binding free energy, model binding sites, ligand binding sites, identifying binding sites, hot spots predict, binding hot spots, direct ligand docking, mapping models taken, generating af2 models, based program alphafold2, binding sites, hot spots, protein models, models tends, success rates, substantially improved
الإتاحة: https://doi.org/10.1021/acs.jcim.3c01761.s001Test
https://figshare.com/articles/journal_contribution/Conservation_of_Hot_Spots_and_Ligand_Binding_Sites_in_Protein_Models_by_AlphaFold2/25044165Test -
5دورية أكاديمية
المؤلفون: Marina Gorostiola González, Pepijn R. J. Rakers, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
المصدر: International Journal of Molecular Sciences, Vol 25, Iss 7, p 3698 (2024)
مصطلحات موضوعية: computational drug discovery, membrane protein, cancer, anticancer target, receptor tyrosine kinase, RTK, Biology (General), QH301-705.5, Chemistry, QD1-999
وصف الملف: electronic resource
العلاقة: https://www.mdpi.com/1422-0067/25/7/3698Test; https://doaj.org/toc/1661-6596Test; https://doaj.org/toc/1422-0067Test
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6دورية أكاديمية
المؤلفون: R. Ani, O. S. Deepa
المصدر: IEEE Access, Vol 11, Pp 138687-138698 (2023)
مصطلحات موضوعية: Computational drug discovery, virtual screening, molecular descriptors, molecular fingerprints, graph convolutional neural networks, Electrical engineering. Electronics. Nuclear engineering, TK1-9971
وصف الملف: electronic resource
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7دورية أكاديمية
المؤلفون: Tianhua Zhai, Emily Krass, Fangyuan Zhang, Zuyi Huang
المصدر: Frontiers in Systems Biology, Vol 3 (2023)
مصطلحات موضوعية: Alzherimer’s disease, protein interacting network, systems biolgoy, computational drug discovery, drug target, chemical compound, Physiology, QP1-981
وصف الملف: electronic resource
العلاقة: https://www.frontiersin.org/articles/10.3389/fsysb.2023.1188430/fullTest; https://doaj.org/toc/2674-0702Test
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8دورية أكاديمية
المؤلفون: Amina J. Yusuf, Abayomi E. Adegboyega, Abdulbasit H. Yakubu, Grace I. Johnson, Rita O. Asomadu, Mary N. Adeduro, Ifeoma F. Chukwuma, Chinenye J. Ugwah-Oguejiofor, Olayinka S. Okoh, Titilayo O. Johnson
المصدر: Informatics in Medicine Unlocked, Vol 43, Iss , Pp 101406- (2023)
مصطلحات موضوعية: Scutellaria baicalensis, Bioactive compounds, EGFR tyrosine kinase, Computational drug discovery, Cancer therapy, Natural products, Computer applications to medicine. Medical informatics, R858-859.7
وصف الملف: electronic resource
العلاقة: http://www.sciencedirect.com/science/article/pii/S2352914823002526Test; https://doaj.org/toc/2352-9148Test
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9دورية أكاديمية
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 -
10دورية أكاديمية
المؤلفون: Luca Menestrina, Maurizio Recanatini
المصدر: Artificial Intelligence in the Life Sciences, Vol 2, Iss , Pp 100042- (2022)
مصطلحات موضوعية: Computational drug discovery, Drug repurposing, Network pharmacology, Huntington's disease, Multiple sclerosis, Science (General), Q1-390
وصف الملف: electronic resource
العلاقة: http://www.sciencedirect.com/science/article/pii/S2667318522000125Test; https://doaj.org/toc/2667-3185Test