Laura Perez-Benito
Laura Perez-Benito
Senior Scientist Computational Chemistry Janssen
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Large scale relative protein ligand binding affinities using non-equilibrium alchemy
V Gapsys, L Pérez-Benito, M Aldeghi, D Seeliger, H Van Vlijmen, ...
Chemical Science 11 (4), 1140-1152, 2020
Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with Gi and Gs
G Navarro, A Cordomí, M Zelman-Femiak, M Brugarolas, E Moreno, ...
BMC biology 14 (1), 1-12, 2016
Application of free energy perturbation for the design of BACE1 inhibitors
M Ciordia, L Pérez-Benito, F Delgado, AA Trabanco, G Tresadern
Journal of Chemical information and modeling 56 (9), 1856-1871, 2016
Cross-communication between Gi and Gs in a G-protein-coupled receptor heterotetramer guided by a receptor C-terminal domain
G Navarro, A Cordomí, M Brugarolas, E Moreno, D Aguinaga, ...
Bmc Biology 16, 1-15, 2018
GPCRmd uncovers the dynamics of the 3D-GPCRome
I Rodríguez-Espigares, M Torrens-Fontanals, JKS Tiemann, ...
Nature Methods 17 (8), 777-787, 2020
Acylguanidine beta secretase 1 inhibitors: A combined experimental and free energy perturbation study
H Keranen, L Pérez-Benito, M Ciordia, F Delgado, TB Steinbrecher, ...
Journal of chemical theory and Computation 13 (3), 1439-1453, 2017
Predicting binding free energies of PDE2 inhibitors. The difficulties of protein conformation
L Pérez-Benito, H Keränen, H van Vlijmen, G Tresadern
Scientific reports 8 (1), 4883, 2018
Molecular switches of allosteric modulation of the metabotropic glutamate 2 receptor
L Pérez-Benito, MLJ Doornbos, A Cordomí, L Peeters, H Lavreysen, ...
Structure 25 (7), 1153-1162. e4, 2017
DeltaDelta neural networks for lead optimization of small molecule potency
J Jiménez-Luna, L Pérez-Benito, G Martinez-Rosell, S Sciabola, R Torella, ...
Chemical science 10 (47), 10911-10918, 2019
Predicting activity cliffs with free-energy perturbation
L Pérez-Benito, N Casajuana-Martin, M Jiménez-Rosés, H Van Vlijmen, ...
Journal of Chemical Theory and Computation 15 (3), 1884-1895, 2019
Accurate prediction of GPCR ligand binding affinity with free energy perturbation
F Deflorian, L Perez-Benito, EB Lenselink, M Congreve, HWT van Vlijmen, ...
Journal of Chemical Information and Modeling 60 (11), 5563-5579, 2020
Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ‐46281222
MLJ Doornbos, L Pérez‐Benito, G Tresadern, T Mulder‐Krieger, ...
British Journal of Pharmacology 173 (3), 588-600, 2016
Modeling the β-secretase cleavage site and humanizing amyloid-beta precursor protein in rat and mouse to study Alzheimer’s disease
L Serneels, D T’Syen, L Perez-Benito, T Theys, MG Holt, B De Strooper
Molecular Neurodegeneration 15 (1), 1-11, 2020
Discovery of 8-Trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3-a]pyridine (JNJ-46356479), a Selective and …
JM Cid, G Tresadern, JA Vega, AI De Lucas, A Del Cerro, E Matesanz, ...
Journal of medicinal chemistry 59 (18), 8495-8507, 2016
Design of a true bivalent ligand with picomolar binding affinity for a G protein-coupled receptor homodimer
D Pulido, V Casado-Anguera, L Perez-Benito, E Moreno, A Cordomí, ...
Journal of medicinal chemistry 61 (20), 9335-9346, 2018
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange
S Wan, G Tresadern, L Pérez‐Benito, H van Vlijmen, PV Coveney
Advanced Theory and Simulations 3 (1), 1900195, 2020
Gastrin-stimulated Gα13 activation of Rgnef protein (ArhGEF28) in DLD-1 colon carcinoma cells
M Masià-Balagué, I Izquierdo, G Garrido, A Cordomí, L Pérez-Benito, ...
Journal of Biological Chemistry 290 (24), 15197-15209, 2015
Covalent allosteric probe for the metabotropic glutamate receptor 2: design, synthesis, and pharmacological characterization
MLJ Doornbos, X Wang, SC Vermond, L Peeters, L Pérez-Benito, ...
Journal of Medicinal Chemistry 62 (1), 223-233, 2018
The size matters? A computational tool to design bivalent ligands
L Pérez-Benito, A Henry, MT Matsoukas, L Lopez, D Pulido, M Royo, ...
Bioinformatics, 2018
Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks
DF Hahn, CI Bayly, HEB Macdonald, JD Chodera, V Gapsys, ASJS Mey, ...
arXiv preprint arXiv:2105.06222, 2021
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