Affiliation: Johnson and Johnson Pharmaceutical Research and Development
Llinas Del Torrent C, Pérez Benito L, Tresadern G. Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors. Molecules. 2019;24: pubmed publisher
..Finally, we offer suggestions of future areas of opportunity for computational work. ..
Tresadern G, Delgado F, Delgado O, Gijsen H, Macdonald G, Moechars D, et al
. Rational design and synthesis of aminopiperazinones as ?-secretase (BACE) inhibitors. Bioorg Med Chem Lett. 2011;21:7255-60 pubmed publisher
..The crystal structure of 18a showed a binding mode driven by interaction with the catalytic aspartate dyad and distribution of the biaryl amide decoration towards S1 and S3 pockets. ..
PÃ©rez Benito L, KerÃ¤nen H, Van Vlijmen H, Tresadern G. Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation. Sci Rep. 2018;8:4883 pubmed publisher
..In summary, we found the most significant improvement in results when using different protein structures, and this data set is useful for future free energy validation studies. ..
Doornbos M, Van der Linden I, Vereyken L, Tresadern G, Ijzerman A, Lavreysen H, et al
. Constitutive activity of the metabotropic glutamate receptor 2 explored with a whole-cell label-free biosensor. Biochem Pharmacol. 2018;152:201-210 pubmed publisher
PÃ©rez Benito L, Doornbos M, CordomÃ A, Peeters L, Lavreysen H, Pardo L, et al
. Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor. Structure. 2017;25:1153-1162.e4 pubmed publisher
..40a.44c, L7385.50a.50c, and T7696.44a.46c amino acids. The work has wide impact onÂ understanding mGlu GPCR function and for future allosteric modulator drugs. ..
Tresadern G, Rombouts F, Oehlrich D, Macdonald G, Trabanco A. Industrial medicinal chemistry insights: neuroscience hit generation at Janssen. Drug Discov Today. 2017;22:1478-1488 pubmed publisher
..In this Foundation Review, we show how a successful medicinal chemistry team has a broad impact and requires multidisciplinary expertise in these areas. ..