| 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 | 214 | 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, 1-12, 2016 | 133 | 2016 |
| GPCRmd uncovers the dynamics of the 3D-GPCRome I Rodríguez-Espigares, M Torrens-Fontanals, JKS Tiemann, ... Nature Methods 17 (8), 777-787, 2020 | 132 | 2020 |
| 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 | 114 | 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 | 96 | 2018 |
| 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 | 76 | 2017 |
| 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, 1-11, 2020 | 68 | 2020 |
| 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 | 68 | 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 | 63 | 2020 |
| 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 | 58 | 2018 |
| Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [article v1. 0] DF Hahn, CI Bayly, ML Boby, HEB Macdonald, JD Chodera, V Gapsys, ... Living journal of computational molecular science 4 (1), 2022 | 55 | 2022 |
| 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 | 52 | 2017 |
| 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 | 48 | 2019 |
| 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 | 47 | 2018 |
| 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 | 44 | 2016 |
| 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 | 41 | 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 | 39 | 2016 |
| 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 | 31 | 2015 |
| 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 | 30 | 2018 |
| 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 | 25 | 2018 |
