Deciphering Molecular Embeddings with Centered Kernel Alignment.

Autor: Welsch M; Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria.; Christian Doppler Laboratory for Molecular Informatics in the Biosciences, Department for Pharmaceutical Sciences, University of Vienna, Vienna 1090, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, Vienna 1090, Austria., Hirte S; Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, Vienna 1090, Austria., Kirchmair J; Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna 1090, Austria.; Christian Doppler Laboratory for Molecular Informatics in the Biosciences, Department for Pharmaceutical Sciences, University of Vienna, Vienna 1090, Austria.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2024 Oct 14; Vol. 64 (19), pp. 7303-7312. Date of Electronic Publication: 2024 Sep 25.

Using the High-Entropy Approach to Obtain Multimetal Oxide Nanozymes: Library Synthesis, In Silico Structure-Activity, and Immunoassay Performance.

Autor: Phan-Xuan T; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Schweidler S; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany., Hirte S; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Schüller M; Institute of Pharmacy, Martin-Luther-University Halle-Wittenberg, 06108 Halle, Germany., Lin L; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany., Khandelwal A; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.; Light Technology Institute, Karlsruhe Institute of Technology, Kaiserstraße 12, 76131 Karlsruhe, Germany., Wang K; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.; Department of Materials and Earth Sciences, Technical University Darmstadt, Peter-Grünberg-Straße 2, 64287 Darmstadt, Germany., Schützke J; Institute for Automation and Applied Informatics, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany., Reischl M; Institute for Automation and Applied Informatics, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany., Kübel C; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.; Karlsruhe Nano Micro Facility (KNMFi), Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.; Helmholtz Institute Ulm for Electrochemical Energy Storage, Helmholtzstrasse 11, 89081 Ulm, Germany.; Department of Materials and Earth Sciences, Technical University Darmstadt, Peter-Grünberg-Straße 2, 64287 Darmstadt, Germany., Hahn H; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.; School of Sustainable Chemical, Biological and Materials Engineering, University of Oklahoma, 201 Stephenson Pkwy, Norman, 73019 Oklahoma, United States.; Helmholtz Institute Ulm for Electrochemical Energy Storage, Helmholtzstrasse 11, 89081 Ulm, Germany., Bello G; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Kirchmair J; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Aghassi-Hagmann J; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany., Brezesinski T; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany., Breitung B; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany., Dailey LA; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.

Publikováno v: ACS nano [ACS Nano] 2024 Jul 23; Vol. 18 (29), pp. 19024-19037. Date of Electronic Publication: 2024 Jul 10.

Tackling assay interference associated with small molecules.

Autor: Tan L; Drug Discovery Sciences, Boehringer Ingelheim RCV GmbH & Co KG, Vienna, Austria., Hirte S; Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, Vienna, Austria., Palmacci V; Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, Vienna, Austria., Stork C; Department of Informatics, Center for Bioinformatics, Faculty of Mathematics, Informatics and Natural Sciences, Universität Hamburg, Hamburg, Germany.; BASF SE, Ludwigshafen am Rhein, Germany., Kirchmair J; Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, Vienna, Austria. johannes.kirchmair@univie.ac.at.; Christian Doppler Laboratory for Molecular Informatics in the Biosciences, Department for Pharmaceutical Sciences, University of Vienna, Vienna, Austria. johannes.kirchmair@univie.ac.at.

Publikováno v: Nature reviews. Chemistry [Nat Rev Chem] 2024 May; Vol. 8 (5), pp. 319-339. Date of Electronic Publication: 2024 Apr 15.

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches.

Autor: Fan N; Center for Bioinformatics (ZBH), Department of Informatics, Faculty of Mathematics, Informatics and Natural Sciences, Universität Hamburg, 20146 Hamburg, Germany., Hirte S; Division of Pharmaceutical Chemistry, Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, 1090 Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences (PhaNuSpo), University of Vienna, 1090 Vienna, Austria., Kirchmair J; Center for Bioinformatics (ZBH), Department of Informatics, Faculty of Mathematics, Informatics and Natural Sciences, Universität Hamburg, 20146 Hamburg, Germany.; Division of Pharmaceutical Chemistry, Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, 1090 Vienna, Austria.

Publikováno v: International journal of molecular sciences [Int J Mol Sci] 2022 Jul 13; Vol. 23 (14). Date of Electronic Publication: 2022 Jul 13.