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Dipòsit Digital de Documents de la UAB 5 registres trobats  La cerca s'ha fet en 0.00 segons. 
1.
22 p, 4.6 MB Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors / Llinas del Torrent, Claudia (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ; Pérez-Benito, Laura (Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Belgium) ; Tresadern, Gary (Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Belgium)
Metabotropic glutamate (mGlu) receptors are a family of eight GPCRs that are attractive drug discovery targets to modulate glutamate action and response. Here we review the application of computational methods to the study of this family of receptors. [...]
2019 - 10.3390/molecules24061098
Molecules, Vol. 24 (march 2019)  
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2.
7 p, 551.5 KB The size matters? A computational tool to design bivalent ligands / Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública) ; Henry, Andrew (St John's Innovation Centre Cowley Road. Chemical Computing Group) ; Matsoukas, Minos-Timotheos (University of Patras. Department of Pharmacy) ; Lopez, Laura (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ; Pulido, Daniel (Centro de Investigación Biomédica en Red de Bioingeniería, Biomateriales y Nanomedicina) ; Royo, Miriam (Centro de Investigación Biomédica en Red de Bioingeniería, Biomateriales y Nanomedicina) ; Cordomí Montoya, Arnau (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ; Tresadern, Gary (Janssen Research and Development (Beerse)) ; Pardo Carrasco, Leonardo (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional)
Bivalent ligands are increasingly important such as for targeting G protein-coupled receptor (GPCR) dimers or proteolysis targeting chimeras (PROTACs). They contain two pharmacophoric units that simultaneously bind in their corresponding binding sites, connected with a spacer chain. [...]
2018 - 10.1093/bioinformatics/bty422
Bioinformatics, Vol. 34 Núm. 22 (may 2018) , p. 3857-3863  
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3.
11 p, 2.5 MB Covalent Allosteric Probe for the Metabotropic Glutamate Receptor 2 : Design, Synthesis, and Pharmacological Characterization / Doornbos, Maarten L. J. (Leiden University) ; Wang, Xuesong (Leiden University) ; Vermond, Sophie C. (Leiden University) ; Peeters, Luc (Janssen Research and Development) ; Pérez-Benito, Laura (Universitat Autònoma de Barcelona) ; Trabanco, Andrés A. (Janssen Research and Development) ; Lavreysen, Hilde (Janssen Research and Development) ; Cid, José María (Janssen Research and Development) ; Heitman, Laura H. (Leiden University) ; Tresadern, Gary (Janssen Research and Development) ; IJzerman, Adriaan P. (Leiden University)
Covalent labeling of G protein-coupled receptors (GPCRs) by small molecules is a powerful approach to understand binding modes, mechanism of action, pharmacology, and even facilitate structure elucidation. [...]
2018 - 10.1021/acs.jmedchem.8b00051
Journal of Medicinal Chemistry, Vol. 62 (march 2018) , p. 223-233  
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4.
8 p, 910.6 KB DeltaDelta neural networks for lead optimization of small molecule potency / Jiménez-Luna, José (Universitat Pompeu Fabra) ; Pérez-Benito, Laura (Universitat Autònoma de Barcelona. Laboratori de Medicina Computacional) ; Martínez-Rosell, Gerard (Acellera) ; Sciabola, Simone (Biogen Chemistry and Molecular Therapeutics) ; Torella, Rubben (Pfizer I&I) ; Tresadern, Gary (Janssen Research and Development) ; De Fabritiis, Gianni (Institució Catalana de Recerca i Estudis Avançats)
Machine learning approach tailored for ranking congeneric series based on 3D-convolutional neural networks tested it on over 3246 ligands and 13 targets. The capability to rank different potential drug molecules against a protein target for potency has always been a fundamental challenge in computational chemistry due to its importance in drug design. [...]
2019 - 10.1039/c9sc04606b
Chemical science, Vol. 10 (2019) , p. 10911-10918  
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5.
292 p, 5.5 MB Application of Molecular Dynamics methods to the study of biological systems / Perez Benito, Laura ; Pardo Carrasco, Leonardo, dir. ; Cordomí Montoya, Arnau, dir. ; Tresadern, Gary, dir. ; Dunach, Mireia, dir. ; Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular
La aplicación de métodos de dinámica molecular (MD) para el estudio de sistemas biológicos. Esta tesis se centra en la aplicación tanto de dinámica molecular clásica como perturbación de energía libre (FEP) para estudiar sistemas biológicos tales como los receptores acoplados a proteínas G y los inhibidores de BACE1. [...]
Application of Molecular Dynamics (MD) methods to the study of biological systems. This thesis is focused on the application of both classical MD and free energy perturbation (FEP) to study biological systems such as G protein-coupled receptors and BACE1 inhibitors. [...]
[Barcelona] : Universitat Autònoma de Barcelona, 2017  
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