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Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks

dc.contributor.authorHeider, Fabian,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.
dc.contributor.authorPantsar, Tatu,Department of Internal Medicine VIII, University Hospital Tübingen, Otfried-Müller-Strasse 14, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O.BOX 1627, 70211 Kuopio, Finland.
dc.contributor.authorKudolo, Mark,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.
dc.contributor.authorAnsideri, Francesco,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.
dc.contributor.authorDe Simone, Angela,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.
dc.contributor.authorPruccoli, Letizia,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.
dc.contributor.authorSchneider, Taine,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil
dc.contributor.authorGoettert, Marcia,Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil
dc.contributor.authorTarozzi, Andrea,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.
dc.contributor.authorAndrisano, Vincenza,Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.
dc.contributor.authorLaufer, Stefan,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.
dc.contributor.authorKoch, Pierre,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Department of Pharmaceutical/Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany.
dc.date.accessioned2019-08-09T02:05:32Z
dc.date.available2019-08-09T02:05:32Z
dc.date.issued2019-08-08T13:35:18.676302+00:00
dc.identifier.other10.5281/zenodo.3362889en
dc.identifier.urihttps://erepo.uef.fi/handle/123456789/7686
dc.description.abstractData related to publication: Heider et al.:Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks. The files include: 1) Output conformations of the QM Tautomer & Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2018) of the compounds 1, 3a, 3b, 3c, 3d, 3e, 3f, 3g, 3h, 3j, 3k, 3l, 3m, 6fand 6g[.mae and .sdf files]. 2) Movies of the MD simulations of compounds 3a, 3j, 4a, 4b, 6b, 6g(6GN1) and movies (*_2) of 3a, 3j, 6b, 6g (4PTC) [.mpg files]. 3) Raw Desmond trajectory files of the MD simulations of the compounds3a, 3j, 4a, 4b, 6b, 6g[out.cms and the full trj files].
dc.relation.urihttps://zenodo.org/record/3362889
dc.titlePyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks
dc.relation.doi10.5281/zenodo.3362889


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