المؤلفون: Ackloo, Suzanne, Al-awar, Rima, Amaro, Rommie E, Arrowsmith, Cheryl H, Azevedo, Hatylas, Batey, Robert A, Bengio, Yoshua, Betz, Ulrich AK, Bologa, Cristian G, Chodera, John D, Cornell, Wendy D, Dunham, Ian, Ecker, Gerhard F, Edfeldt, Kristina, Edwards, Aled M, Gilson, Michael K, Gordijo, Claudia R, Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John J, Jansen, Johanna M, Kuhn, Daniel, Leach, Andrew R, Lee, Alpha A, Lessel, Uta, Morgan, Maxwell R, Moult, John, Muegge, Ingo, Oprea, Tudor I, Perry, Benjamin G, Riley, Patrick, Rousseaux, Sophie AL, Saikatendu, Kumar Singh, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Todd, Matthew H, Vedadi, Masoud, Volkamer, Andrea, Willson, Timothy M

المصدر: Nature Reviews Chemistry. 6(4)

مصطلحات موضوعية: Networking and Information Technology R&D (NITRD), Bioengineering

وصف الملف: application/pdf

الوصول الحر: https://escholarship.org/uc/item/6v9825wxTest

المؤلفون: La Sala, Giuseppina, Pfleger, Christopher, Tyrchan, Christian, Hogner, Anders, Gohlke, Holger, Frolov, Andrey I., Käck, Helena, Wissler, Lisa, Nevin, Philip, Böhm, Kerstin, Janet, Jon Paul, Schimpl, Marianne, Stubbs, Christopher J., De Vivo, Marco

المصدر: Chemical science 14(25), 7057-7067 (2023). doi:10.1039/D2SC06272K

مصطلحات موضوعية: info:eu-repo/classification/ddc/540

جغرافية الموضوع: DE

العلاقة: info:eu-repo/semantics/altIdentifier/pmid/37389247; info:eu-repo/semantics/altIdentifier/wos/WOS:001004486700001; info:eu-repo/semantics/altIdentifier/issn/2041-6520; info:eu-repo/semantics/altIdentifier/issn/2041-6539; https://juser.fz-juelich.de/record/1008583Test; https://juser.fz-juelich.de/search?p=id:%22FZJ-2023-02416%22Test

الإتاحة: https://doi.org/10.1039/D2SC06272KTest
https://doi.org/10.34734/FZJ-2023-02416Test
https://juser.fz-juelich.de/record/1008583Test
https://juser.fz-juelich.de/search?p=id:%22FZJ-2023-02416%22Test

المؤلفون: La Sala, Giuseppina, Gunnarsson, Anders, Edman, Karl, Tyrchan, Christian, Hogner, Anders, Frolov, Andrey I.

المصدر: Journal of Chemical Information and Modeling ; volume 61, issue 7, page 3667-3680 ; ISSN 1549-9596 1549-960X

الإتاحة: https://doi.org/10.1021/acs.jcim.1c00323Test

المؤلفون: Gilabert, Joan F., Gracia Carmona, Oriol, Hogner, Anders, Guallar, Victor

المساهمون: Barcelona Supercomputing Center

مصطلحات موضوعية: Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Bioinformàtica, Molecular dynamics, Computer simulations, Receptors, Chemical structure, Ligands, Molecular Dynamics Simulations, Free energy, Monte Carlo, Simulacio per ordinador, Recuita simulada (Matemàtica)

وصف الملف: 11 p.; application/pdf

العلاقة: Gilabert, J.F. [et al.]. Combining Monte Carlo and molecular dynamics simulations for enhanced binding free energy estimation through Markov State models. "Journal of Chemical Information and Modeling", 2020, vol. 60, núm. 11, p. 5529-5539.; http://hdl.handle.net/2117/345469Test

الإتاحة: https://doi.org/10.1021/acs.jcim.0c00406Test
http://hdl.handle.net/2117/345469Test

المؤلفون: Ackloo, Suzanne, Al-awar, Rima, Amaro, Rommie E, Arrowsmith, Cheryl H., Azevedo, Hatylas, Batey, Robert A., Bengio, Yoshua, Betz, Ulrich A.K., Bologa, Cristian G., Chodera, John D., Cornell, Wendy D., Dunham, Ian, Ecker, Gerhard F., Edfeldt, Kristina, Edwards, Aled M., Gilson, Michael K., Gordijo, Claudia R., Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John J., Jansen, Johanna M., Kuhn, Daniel, Leach, Andrew R., Lee, Alpha A., Lessel, Uta, Moult, John, Muegge, Ingo, Oprea, Tudor I., Perry, Benjamin G., Riley, Patrick, Saikatendu, Kumar Singh, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Todd, Matthew H., Vedadi, Masoud, Volkamer, Andrea, Willson, Timothy M.

مصطلحات موضوعية: computational chemistry, public-private partnership, open science, small molecule drug discovery, in silico design, machine learning, artificial intelligence, hit-finding challenges, CACHE

العلاقة: info:eu-repo/grantAgreement/EC/H2020/875510/; https://zenodo.org/record/5576163Test; https://doi.org/10.5281/zenodo.5576163Test; oai:zenodo.org:5576163

الإتاحة: https://doi.org/10.5281/zenodo.5576163Test
https://doi.org/10.5281/zenodo.5576162Test
https://zenodo.org/record/5576163Test

المؤلفون: Grebner, Christoph, Lecina, Daniel, Gil, Victor, Ulander, Johan, Hansson, Pia, Dellsen, Anita, Tyrchan, Christian, Edman, Karl, Hogner, Anders, Guallar, Victor

المساهمون: Barcelona Supercomputing Center

مصطلحات موضوعية: Àrees temàtiques de la UPC::Enginyeria biomèdica, Hormone receptors, Protein interactions, Nuclear hormone receptors, Principal component analysis, Protein Energy Landscape Exploration (PELE), Entry pathways, Binding free energies, Markov state model (MSM), Proteïnes--Anàlisi, Receptors d'hormones

وصف الملف: 10 p.

العلاقة: http://www.cell.com/biophysj/abstract/S0006-3495Test(17)30160-1; info:eu-repo/grantAgreement/MINECO/SEV-2011-00067; Grebner, C. [et al.]. Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions. "Biophysical Journal", 28 Març 2017, vol. 112, núm. 6, p. 1147-1156.; http://hdl.handle.net/2117/103230Test

الإتاحة: https://doi.org/10.1016/j.bpj.2017.02.004Test
http://hdl.handle.net/2117/103230Test

المؤلفون: Jansen, Hanneke, Ackloo, Suzanne, Amaro, Rommie, Arrowsmith, Cheryl, Azevedo, Hatylas, Batey, Rob, Bengio, Yoshua, Betz, Ulrich, Bologa, Cristian, Chodera, John, Cornell, Wendy, Dunham, Ian, Ecker, Gerhard, Edfeldt, Kristina, Edwards, Aled, Gilson, Michael, Gordijo, Claudia, Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John, Kuhn, Daniel, Leach, Andrew, Lee, Alpha, Lessel, Uta, Moult, John, Mugge, Ingo, Oprea, Tudor, Perry, Benjamin, Riley, Patrick, Saikatendu, Kumar, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Sharma, Sujata, Todd, Matthew, Vedadi, Masoud, Wilson, Tim

العلاقة: Jansen, Hanneke, Ackloo, Suzanne, Amaro, Rommie, Arrowsmith, Cheryl, Azevedo, Hatylas, Batey, Rob, Bengio, Yoshua, Betz, Ulrich, Bologa, Cristian, Chodera, John, Cornell, Wendy, Dunham, Ian, Ecker, Gerhard, Edfeldt, Kristina, Edwards, Aled, Gilson, Michael, Gordijo, Claudia, Hessler, Gerhard, Hillisch, Alexander, Hogner, Anders, Irwin, John, Kuhn, Daniel, Leach, Andrew, Lee, Alpha, Lessel, Uta, Moult, John, Mugge, Ingo, Oprea, Tudor, Perry, Benjamin, Riley, Patrick, Saikatendu, Kumar, Santhakumar, Vijayaratnam, Schapira, Matthieu, Scholten, Cora, Sharma, Sujata, Todd, Matthew, Vedadi, Masoud and Wilson, Tim (2022) CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding. Nature reviews. Chemistry, 6 (4). pp. 287-295. ISSN 2397-3358

الإتاحة: https://doi.org/10.1038/s41570-022-00363-zTest
https://oak.novartis.com/45864Test/
https://www.nature.com/articles/s41570-022-00363-zTest

المؤلفون: O’Mahony, Gavin, Petersen, Jens, Ek, Margareta, Rae, Rebecca, Johansson, Carina, Jianming, Liu, Prokoph, Nina, Bergström, Fredrik, Bamberg, Krister, Giordanetto, Fabrizio, Zarrouki, Bader, Karlsson, Daniel, Hogner, Anders

المصدر: ACS Medicinal Chemistry Letters ; volume 13, issue 4, page 681-686 ; ISSN 1948-5875 1948-5875

الإتاحة: https://doi.org/10.1021/acsmedchemlett.1c00715Test

المؤلفون: Grebner, Christoph, Norrby, Magnus, Enström, Jonatan, Nilsson, Ingemar, Hogner, Anders, Henriksson, Jonas, Westin, Johan, Faramarzi, Farzad, Werner, Philip, Boström, Jonas

المصدر: Future Medicinal Chemistry ; volume 8, issue 14, page 1739-1752 ; ISSN 1756-8919 1756-8927

الإتاحة: https://doi.org/10.4155/fmc-2016-0081Test

المؤلفون: Edman, Karl, Hosseini, Ali, Bjursell, Magnus K., Aagaard, Anna, Wissler, Lisa, Gunnarsson, Anders, Kaminski, Tim, Köhler, Christian, Bäckström, Stefan, Jensen, Tina J., Cavallin, Anders, Karlsson, Ulla, Nilsson, Ewa, Lecina, Daniel, Takahashi, Ryoji, Grebner, Christoph, Geschwindner, Stefan, Lepistö, Matti, Hogner, Anders C., Guallar, Víctor

المساهمون: Barcelona Supercomputing Center

مصطلحات موضوعية: Àrees temàtiques de la UPC::Enginyeria mecànica::Impacte ambiental, atoms, Steroid receptor drugs, Amino acid sequence, Àtoms

وصف الملف: 10 p.

العلاقة: http://www.cell.com/structure/fulltext/S0969-2126Test(15)00404-9; info:eu-repo/grantAgreement/EC/FP7/250277/EU/P.E.L.E (Protein Energy Landscape Exploration): a la carte drug design tools/PELE; info:eu-repo/grantAgreement/SEV-2011-00067; Edman, Karl [et al.]. Ligand binding mechanism in steroid receptors; from conserved plasticity to differential evolutionary constraints. "Structure", 01 Desembre 2015, vol. 23, núm. 12, p. 2280-2290.; http://hdl.handle.net/2117/84197Test

الإتاحة: https://doi.org/10.1016/j.str.2015.09.012Test
http://hdl.handle.net/2117/84197Test