Gary Tresadern
Gary Tresadern
Computational chemistry, Janssen R&D, Pharmaceutical companies of Johnson and Johnson
Verified email at
Cited by
Cited by
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
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
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
Best practices for alchemical free energy calculations
ASJS Mey, B Allen, HEB Macdonald, JD Chodera, M Kuhn, J Michel, ...
arXiv preprint arXiv:2008.03067, 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
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
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
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
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
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
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
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
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
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
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
QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase
PF Faulder, G Tresadern, KK Chohan, NS Scrutton, MJ Sutcliffe, IH Hillier, ...
Journal of the American Chemical Society 123 (35), 8604-8605, 2001
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
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
Molecular properties affecting fast dissociation from the D2 receptor
G Tresadern, JM Bartolome, GJ Macdonald, X Langlois
Bioorganic & medicinal chemistry 19 (7), 2231-2241, 2011
Discovery of 1-Butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1H)-pyridone (JNJ-40411813): A Novel Positive Allosteric Modulator of the Metabotropic Glutamate 2 …
JM Cid, G Tresadern, G Duvey, R Lutjens, T Finn, JP Rocher, S Poli, ...
Journal of Medicinal Chemistry 57 (15), 6495-6512, 2014
The system can't perform the operation now. Try again later.
Articles 1–20