Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Pau Carrió"'
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
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Most computational methods used for the prediction of toxicity endpoints are based on the assumption that similar compounds have similar biological properties. This principle can be exploited using computational methods like read across or quantitati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01d22c9bdb8cafba26f56a56ad94787d
https://doi.org/10.1007/s00204-015-1618-2
https://doi.org/10.1007/s00204-015-1618-2
Autor:
Gerhard F. Ecker, Pau Carrió, Tomasz Magdziarz, Daan P. Geerke, Christof H. Schwab, Thomas Kleinöder, Manuel Pastor, Oriol López, Floriane Montanari, Derk P. Kooi, Ferran Sanz, Luigi Capoferri, Nico P. E. Vermeulen
Publikováno v:
Molecular Informatics, 34(6-7), 477-484. Wiley-VCH Verlag GmbH & CO. KGaA
Sanz, F, Carrio, P, Lopez, O, Capoferri, L, Kooi, D P, Vermeulen, N P E, Geerke, D P, Montanari, F, Ecker, G F, Schwab, C H, Kleinoeder, T, Magdziarz, T & Pastor, M 2015, ' Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project ', Molecular Informatics, vol. 34, no. 6-7, pp. 477-484 . https://doi.org/10.1002/minf.201400193
Sanz, F, Carrio, P, Lopez, O, Capoferri, L, Kooi, D P, Vermeulen, N P E, Geerke, D P, Montanari, F, Ecker, G F, Schwab, C H, Kleinoeder, T, Magdziarz, T & Pastor, M 2015, ' Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project ', Molecular Informatics, vol. 34, no. 6-7, pp. 477-484 . https://doi.org/10.1002/minf.201400193
Early prediction of safety issues in drug development is at the same time highly desirable and highly challenging. Recent advances emphasize the importance of understanding the whole chain of causal events leading to observable toxic outcomes. Here w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e80eb829c4ffa113d8a27b340cd2f8b6
https://hdl.handle.net/1871.1/6c96b496-b633-4789-a640-b7cae4066f7f
https://hdl.handle.net/1871.1/6c96b496-b633-4789-a640-b7cae4066f7f
Autor:
Agnieszka A. Kaczor, Antti Poso, Manuel Pastor, Stefan Dove, Pau Carrió, Jana Selent, Ramon Guixà-González
Publikováno v:
Molecular Informatics. 34:246-255
In order to apply structure-based drug design techniques to GPCR complexes, it is essential to model their 3D structure. For this purpose, a multi-component protocol was derived based on protein-protein docking which generates populations of dimers c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e15ce97fccb132890331096fc86807e
https://doi.org/10.1002/minf.201400088
https://doi.org/10.1002/minf.201400088
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
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Journal of Cheminformatics
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Journal of Cheminformatics
Background Computational models based in Quantitative-Structure Activity Relationship (QSAR) methodologies are widely used tools for predicting the biological properties of new compounds. In many instances, such models are used as a routine in the in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4e6cec6bdb9d94d72a42e4fb1285649
https://doi.org/10.1186/s13321-015-0058-6
https://doi.org/10.1186/s13321-015-0058-6
Autor:
Hector Martinez-Seara, Jana Selent, Juan Manuel Ramírez-Anguita, Ramon Guixà-González, Ismael Rodríguez-Espigares, Pau Carrió-Gaspar, Toni Giorgino
Publikováno v:
Bioinformatics (Oxf., Print) 30 (2014): 1478–1480. doi:10.1093/bioinformatics/btu037
info:cnr-pdr/source/autori:Guixà-González, R.;Rodriguez-Espigares, I.;Ramírez-Anguita, J.M.;Carrió-Gaspar, P.;Martinez-Seara, H.;Giorgino, T.;Selent, J./titolo:MEMBPLUGIN: studying membrane complexity in VMD/doi:10.1093%2Fbioinformatics%2Fbtu037/rivista:Bioinformatics (Oxf., Print)/anno:2014/pagina_da:1478/pagina_a:1480/intervallo_pagine:1478–1480/volume:30
info:cnr-pdr/source/autori:Guixà-González, R.;Rodriguez-Espigares, I.;Ramírez-Anguita, J.M.;Carrió-Gaspar, P.;Martinez-Seara, H.;Giorgino, T.;Selent, J./titolo:MEMBPLUGIN: studying membrane complexity in VMD/doi:10.1093%2Fbioinformatics%2Fbtu037/rivista:Bioinformatics (Oxf., Print)/anno:2014/pagina_da:1478/pagina_a:1480/intervallo_pagine:1478–1480/volume:30
Summary: Computer simulations are giving way to more complex and accurate studies of biological membranes by molecular dynamics (MD) simulations. The analysis of MD trajectories comprises the biophysical characterization of membrane properties or the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f41431ab19582259141a23758502401b
https://pubmed.ncbi.nlm.nih.gov/24451625
https://pubmed.ncbi.nlm.nih.gov/24451625
Autor:
Ramon Guixà-González, Manuel Pastor, Agnieszka A. Kaczor, Cristian Obiol-Pardo, Jana Selent, Pau Carrió
Publikováno v:
Journal of molecular modeling. 19(4)
Survivin, the smallest inhibitor of apoptosis protein (IAP), is a valid target for cancer research. It mediates both the apoptosis pathway and the cell cycle and has been proposed to form a complex with the cyclin-dependent kinase protein CDK4. The r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e42ba536e60d41872ef1c4ee27458885
https://pubmed.ncbi.nlm.nih.gov/23263360
https://pubmed.ncbi.nlm.nih.gov/23263360
Autor:
Agnieszka A. Kaczor, Ramon Guixà-González, Pau Carrió, Manuel Pastor, Jana Selent, Cristian Obiol-Pardo
Publikováno v:
Recercat. Dipósit de la Recerca de Catalunya
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ResearcherID
Journal of Molecular Modeling
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Journal of Molecular Modeling
Protein surface roughness is a structural property associated with ligand-protein and protein-protein binding interfaces. In this work we apply for the first time the concept of surface roughness, expressed as the fractal dimension, to address struct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16dab2d48c116de7b6c16d484463c90e
http://hdl.handle.net/10230/25390
http://hdl.handle.net/10230/25390
