[1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.

Autor: Tresadern G; Computational Chemistry, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Velter I; Medicinal Chemistry, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Trabanco AA; Medicinal Chemistry, Janssen Research & Development, Janssen-Cilag S. A., Jarama 75A, 45007 Toledo, Spain., Van den Keybus F; Medicinal Chemistry, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Macdonald GJ; Medicinal Chemistry, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Somers MVF; Discovery Sciences, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Vanhoof G; Discovery Sciences, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Leonard PM; Structural Biology, Charles River Discovery (Previously BioFocus), Chesterford Research Park, Saffron Walden, CB10 1XL Essex, U.K., Lamers MBAC; Structural Biology, Charles River Discovery (Previously BioFocus), Chesterford Research Park, Saffron Walden, CB10 1XL Essex, U.K., Van Roosbroeck YEM; Medicinal Chemistry, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium., Buijnsters PJJA; Medicinal Chemistry, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium.

Publikováno v: Journal of medicinal chemistry [J Med Chem] 2020 Nov 12; Vol. 63 (21), pp. 12887-12910. Date of Electronic Publication: 2020 Oct 26.

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Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities.

Autor: Herz AM; EaStChem School of Chemistry, Joseph Black Building, University of Edinburgh, Edinburgh, UK., Kellici T; Evotec (UK) Ltd., In Silico Research and Development, Abingdon, Oxfordshire, UK.; Merck & Co., Inc., Modelling and Informatics, West Point, PA, USA., Morao I; Evotec (UK) Ltd., In Silico Research and Development, Abingdon, Oxfordshire, UK., Michel J; EaStChem School of Chemistry, Joseph Black Building, University of Edinburgh, Edinburgh, UK. julien.michel@ed.ac.uk.

Publikováno v: Methods in molecular biology (Clifton, N.J.) [Methods Mol Biol] 2024; Vol. 2716, pp. 241-264.

Phosphodiesterases: CNS Functions and Diseases

Autor: Han-Ting Zhang, Ying Xu, James M. O'Donnell

PDEs are a family of enzymes that catalyze the hydrolysis of intracellular cyclic nucleotides. They are implicated in a number of disorders and dysfunctions and PDE inhibitors have already proven to be effective therapies for erectile dysfunction, CO