CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.

Autor: Li F; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Ackloo S; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Arrowsmith CH; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Medical Biophysics, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada., Ban F; Vancouver Prostate Centre, University of British Columbia, 2660 Oak Street, Vancouver, British Columbia V6H 3Z6, Canada., Barden CJ; Treventis Corporation, Toronto, Ontario M5T 0S8, Canada.; University Health Network, Toronto, Ontario M5G 2C4, Canada., Beck H; Bayer AG, Drug Discovery Sciences, 42096 Wuppertal, Germany., Beránek J; Department of Biochemistry and Microbiology, University of Chemistry and Technology, Technická 5, 16628 Prague Czech Republic., Berenger F; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, Chiba 277-8561, Japan., Bolotokova A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Bret G; Laboratoire d'innovation thérapeutique, UMR7200 CNRS-Université de Strasbourg, F-67400 Illkirch, France., Breznik M; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Carosati E; Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127 Trieste, Italy., Chau I; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Chen Y; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Cherkasov A; Vancouver Prostate Centre, University of British Columbia, 2660 Oak Street, Vancouver, British Columbia V6H 3Z6, Canada., Corte DD; Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, United States., Denzinger K; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Dong A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Draga S; Virtual Discovery, Inc., Boston, Massachusetts 02108, United States.; Non-Governmental Research Organization Biologic, 14 Schitului Street, Bucharest 032044, Romania., Dunn I; Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States., Edfeldt K; Structural Genomics Consortium, Department of Medicine, Karolinska University Hospital and Karolinska Institutet, 171 76 Stockholm, Sweden., Edwards A; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Conscience Medicines Network, Toronto, Ontario M5G 1L7 Canada., Eguida M; Laboratoire d'innovation thérapeutique, UMR7200 CNRS-Université de Strasbourg, F-67400 Illkirch, France., Eisenhuth P; Institute for Drug Discovery, Medical Faculty, Leipzig University, Leipzig, Saxony 04103, Germany.; Center for Scalable Data Analytics and Artificial Intelligence, Leipzig University, Leipzig, Saxony 04105, Germany., Friedrich L; Computational Drug Design, Merck KGaA, 64293 Darmstadt Germany., Fuerll A; Institute for Drug Discovery, Medical Faculty, Leipzig University, Leipzig, Saxony 04103, Germany., Gardiner SS; Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, United States., Gentile F; Vancouver Prostate Centre, University of British Columbia, 2660 Oak Street, Vancouver, British Columbia V6H 3Z6, Canada.; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.; Ottawa Institute of Systems Biology, University of Ottawa, K1H 8M5 Ottawa, Ontario Canada., Ghiabi P; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Gibson E; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Glavatskikh M; University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States., Gorgulla C; St. Jude Children's Research Hospital, Memphis, Tennessee 38105, United States.; Department of Physics, Harvard University, Cambridge, Massachusetts 02138, United States., Guenther J; Bayer AG, Drug Discovery Sciences, 13353 Berlin, Germany., Gunnarsson A; Structure and Biophysics, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, Mölndal 431 50, Sweden., Gusev F; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.; Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Gutkin E; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Halabelian L; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario, M5S 1A8, Canada., Harding RJ; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario, M5S 1A8, Canada., Hillisch A; UCB BioSciences GmbH, 40789 Monheim am Rhein, Germany., Hoffer L; Drug Discovery, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada., Hogner A; Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, 431 50 Gothenburg Sweden., Houliston S; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario M5G 2C4, Canada., Irwin JJ; Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94158, United States., Isayev O; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States.; Computational Biology Department, School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Ivanova A; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacky University in Olomouc, Hnevotinska 5, 77900 Olomouc Czech Republic., Jacquemard C; Laboratoire d'innovation thérapeutique, UMR7200 CNRS-Université de Strasbourg, F-67400 Illkirch, France., Jarrett AJ; Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, United States., Jensen JH; Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark., Kireev D; Department of Chemistry, University of Missouri, Columbia, Missouri 65211-7600, United States., Kleber J; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Koby SB; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Koes D; Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States., Kumar A; Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro, Tsurumi, Yokohama, Kanagawa 230-0045, Japan., Kurnikova MG; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Kutlushina A; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacky University in Olomouc, Hnevotinska 5, 77900 Olomouc Czech Republic., Lessel U; Boehringer Ingelheim Pharma GmbH & Co. KG, 88400 Biberach an der Riss, Germany., Liessmann F; Institute for Drug Discovery, Medical Faculty, Leipzig University, Leipzig, Saxony 04103, Germany., Liu S; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Lu W; Galixir Technologies, 200100 Shanghai, China., Meiler J; Institute for Drug Discovery, Medical Faculty, Leipzig University, Leipzig, Saxony 04103, Germany.; Center for Scalable Data Analytics and Artificial Intelligence, Leipzig University, Leipzig, Saxony 04105, Germany.; Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37235, United States., Mettu A; Department of Chemistry, University of Missouri, Columbia, Missouri 65211-7600, United States., Minibaeva G; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacky University in Olomouc, Hnevotinska 5, 77900 Olomouc Czech Republic., Moretti R; Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37235, United States., Morris CJ; Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, United States., Narangoda C; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Noonan T; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Obendorf L; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Pach S; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Pandit A; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Perveen S; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Poda G; Drug Discovery, Ontario Institute for Cancer Research, Toronto, Ontario M5G 0A3, Canada.; Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, Ontario M5S 3M2, Canada., Polishchuk P; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacky University in Olomouc, Hnevotinska 5, 77900 Olomouc Czech Republic., Puls K; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Pütter V; Nuvisan ICB GmBH, 89231 Neu-Ulm, Germany., Rognan D; Laboratoire d'innovation thérapeutique, UMR7200 CNRS-Université de Strasbourg, F-67400 Illkirch, France., Roskams-Edris D; Conscience Medicines Network, Toronto, Ontario M5G 1L7 Canada., Schindler C; Computational Drug Design, Merck KGaA, 64293 Darmstadt Germany., Sindt F; Laboratoire d'innovation thérapeutique, UMR7200 CNRS-Université de Strasbourg, F-67400 Illkirch, France., Spiwok V; Department of Biochemistry and Microbiology, University of Chemistry and Technology, Technická 5, 16628 Prague Czech Republic., Steinmann C; Department of Chemistry and Bioscience, Aalborg University, Fredrik Bajers Vej 7H, 9220, Aalborg, Denmark., Stevens RL; Department of Computer Science, University of Chicago, Chicago, Illinois 60637, United States.; Argonne National Laboratory, Lemont, Illinois 60439, United States., Talagayev V; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Tingey D; Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, United States., Vu O; Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37235, United States., Walters WP; Relay Therapeutics, Cambridge, Massachusetts 02141, United States., Wang X; Department of Chemistry, University of Missouri, Columbia, Missouri 65211-7600, United States., Wang Z; Galixir Technologies, 200100 Shanghai, China.; Global Institute of Future Technology, Shanghai Jiao Tong University, 200240 Shanghai, China., Wolber G; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Wolf CA; Computational Molecular Design, Institute of Pharmacy, Freie Universitaet Berlin, Koenigin-Luisestr. 2 + 4, 14195 Berlin, Germany., Wortmann L; Boehringer Ingelheim Pharma GmbH & Co. KG, 88400 Biberach an der Riss, Germany., Zeng H; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada., Zepeda CA; Treventis Corporation, Toronto, Ontario M5T 0S8, Canada., Zhang KYJ; Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro, Tsurumi, Yokohama, Kanagawa 230-0045, Japan., Zhang J; Galixir Technologies, 200100 Shanghai, China., Zheng S; Global Institute of Future Technology, Shanghai Jiao Tong University, 200240 Shanghai, China., Schapira M; Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada.; Department of Pharmacology & Toxicology, University of Toronto, Toronto, Ontario, M5S 1A8, Canada.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2024 Nov 05. Date of Electronic Publication: 2024 Nov 05.

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Mind the Gap-Deciphering GPCR Pharmacology Using 3D Pharmacophores and Artificial Intelligence.

Autor: Noonan T; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Denzinger K; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Talagayev V; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Chen Y; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Puls K; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Wolf CA; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Liu S; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Nguyen TN; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany., Wolber G; Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Freie Universität Berlin, Königin-Luise-Straße 2+4, D-14195 Berlin, Germany.

Publikováno v: Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2022 Oct 22; Vol. 15 (11). Date of Electronic Publication: 2022 Oct 22.

Mechanistic Characterization of the Pharmacological Profile of HS-731, a Peripherally Acting Opioid Analgesic, at the µ-, δ-, κ-Opioid and Nociceptin Receptors.

Autor: Puls K; Department of Pharmaceutical Chemistry, Institute of Pharmcy, Freie Universität Berlin, Königin-Luise-Str. 2+4, D-14195 Berlin, Germany., Schmidhammer H; Department of Pharmaceutical Chemistry, Institute of Pharmacy and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020 Innsbruck, Austria., Wolber G; Department of Pharmaceutical Chemistry, Institute of Pharmcy, Freie Universität Berlin, Königin-Luise-Str. 2+4, D-14195 Berlin, Germany., Spetea M; Department of Pharmaceutical Chemistry, Institute of Pharmacy and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innrain 80-82, 6020 Innsbruck, Austria.

Publikováno v: Molecules (Basel, Switzerland) [Molecules] 2022 Jan 28; Vol. 27 (3). Date of Electronic Publication: 2022 Jan 28.

Disentangling spatial conflicts in mental perspective taking.

Autor: Puls K; Helmut-Schmidt-Universität, Hamburg, Germany. Electronic address: pulskim@hsu-hh.de., May M; Helmut-Schmidt-Universität, Hamburg, Germany.

Publikováno v: Acta psychologica [Acta Psychol (Amst)] 2020 Jun; Vol. 207, pp. 103078. Date of Electronic Publication: 2020 Apr 28.