| Recognizing pitfalls in virtual screening: a critical review T Scior, A Bender, G Tresadern, JL Medina-Franco, K Martínez-Mayorga, ... Journal of chemical information and modeling 52 (4), 867-881, 2012 | 510 | 2012 |
| Best practices for alchemical free energy calculations [article v1. 0] ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ... Living journal of computational molecular science 2 (1), 18378, 2020 | 257 | 2020 |
| 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 | 225 | 2020 |
| Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ... Journal of chemical theory and computation 17 (10), 6262-6280, 2021 | 152 | 2021 |
| Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor R Spurny, S Debaveye, A Farinha, K Veys, AM Vos, T Gossas, J Atack, ... Proceedings of the National Academy of Sciences 112 (19), E2543-E2552, 2015 | 128 | 2015 |
| 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 | 117 | 2016 |
| Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project B Verbist, G Klambauer, L Vervoort, W Talloen, TQ Consortium, Z Shkedy, ... Drug discovery today 20 (5), 505-513, 2015 | 115 | 2015 |
| Discovery of 3-Cyclopropylmethyl-7-(4-phenylpiperidin-1-yl)-8-trifluoromethyl[1,2,4]triazolo[4,3-a]pyridine (JNJ-42153605): A Positive Allosteric Modulator of the … JM Cid, G Tresadern, JA Vega, AI de Lucas, E Matesanz, L Iturrino, ... Journal of medicinal chemistry 55 (20), 8770-8789, 2012 | 113 | 2012 |
| Scaffold hopping from pyridones to imidazo [1, 2-a] pyridines. New positive allosteric modulators of metabotropic glutamate 2 receptor G Tresadern, JM Cid, GJ Macdonald, JA Vega, AI de Lucas, A García, ... Bioorganic & medicinal chemistry letters 20 (1), 175-179, 2010 | 89 | 2010 |
| A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor G Tresadern, D Bemporad, T Howe Journal of Molecular Graphics and Modelling 27 (8), 860-870, 2009 | 83 | 2009 |
| Benzazaborinines as novel bioisosteric replacements of naphthalene: propranolol as an example FJR Rombouts, F Tovar, N Austin, G Tresadern, AA Trabanco Journal of Medicinal Chemistry 58 (23), 9287-9295, 2015 | 81 | 2015 |
| 1, 4-Oxazine β-secretase 1 (BACE1) inhibitors: from hit generation to orally bioavailable brain penetrant leads FJR Rombouts, G Tresadern, O Delgado, C Martínez-Lamenca, ... Journal of Medicinal Chemistry 58 (20), 8216-8235, 2015 | 81 | 2015 |
| 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 | 80 | 2017 |
| DeltaDelta neural networks for lead optimization of small molecule potency J Jiménez-Luna, L Pérez-Benito, G Martínez-Rosell, S Sciabola, R Torella, ... Chemical science 10 (47), 10911-10918, 2019 | 71 | 2019 |
| Imidazo[1,2-a]pyridines: Orally Active Positive Allosteric Modulators of the Metabotropic Glutamate 2 Receptor AA Trabanco, G Tresadern, GJ Macdonald, JA Vega, AI de Lucas, ... Journal of Medicinal Chemistry 55 (6), 2688-2701, 2012 | 70 | 2012 |
| Design and synthesis of a novel series of bicyclic heterocycles as potent γ-secretase modulators F Bischoff, D Berthelot, M De Cleyn, G Macdonald, G Minne, D Oehlrich, ... Journal of medicinal chemistry 55 (21), 9089-9106, 2012 | 68 | 2012 |
| Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites F Cuyckens, C Wassvik, RJ Mortishire‐Smith, G Tresadern, I Campuzano, ... Rapid Communications in Mass Spectrometry 25 (23), 3497-3503, 2011 | 67 | 2011 |
| 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), 1497, 2022 | 66 | 2022 |
| 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 | 66 | 2020 |
| Calculations of hydrogen tunnelling and enzyme catalysis: a comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase G Tresadern, JP McNamara, M Mohr, H Wang, NA Burton, IH Hillier Chemical physics letters 358 (5-6), 489-494, 2002 | 66 | 2002 |
Laura Perez-BenitoSenior Scientist Computational Chemistry JanssenVerifisert e-postadresse på its.jnj.com
