%0 Journal Article
%@ 1549-9596
%A  Tuerkova Alzbeta
%A  Ungvári Orsolya
%A  Laczkó-Rigó Réka
%A  Mernyák Erzsébet
%A  Szakács Gergely
%A  Laczka Csilla
%A  Zdrazil Barbara
%A Szerves Kémiai Tanszék SZTE / TTIK / KI SZT [2016-2023],
%A Enzimológiai Intézet TTK EI [2012-],
%D 2021
%F publicatio:29099
%J JOURNAL OF CHEMICAL INFORMATION AND MODELING
%N 6
%P 3109-3127
%T Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides
%U http://publicatio.bibl.u-szeged.hu/29099/
%V 61
%Z University of Vienna, Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Althanstraße 14, Vienna, A-1090, Austria                         Drug Resistance Research Group, Institute of Enzymology, Rcns, Eötvös Loránd Research Network, Magyar tudósok krt. 2, Budapest, H-1117, Hungary                         Department of Organic Chemistry, University of Szeged, Dóm tér 8, Szeged, H-6720, Hungary                         Department of Medicine i, Institute of Cancer Research, Comprehensive Cancer Center, Medical University of Vienna, Vienna, A-1090, Austria                         Export Date: 13 August 2021                         CODEN: JCISD                         Correspondence Address: Zdrazil, B.; University of Vienna, Althanstraße 14, Austria; email: barbara.zdrazil@univie.ac.at                         Funding details: Austrian Science Fund, FWF, P29712                         Funding details: Hungarian Scientific Research Fund, OTKA, FK 128751, SNN 124329                         Funding details: National Research, Development and Innovation Office                         Funding text 1: B.Z. and A.T. received funding from the Austrian Science Fund (FWF), Grant P29712 (Elucidating hepatic OATP-ligand interactions and selectivity). Financial support was also received by the National Research, Development and Innovation Office. [C.Ö.-L. received funding from OTKA FK 128751; E.M. received funding from OTKA SNN 124329]. We thank Dr. Lars Richter for critical discussion especially concerning the ensemble docking procedure and Dr. Katrin Wlcek for her valuable input as a discussion partner during the grant writing phase. University of Vienna, Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Althanstraße 14, Vienna, A-1090, Austria                         Drug Resistance Research Group, Institute of Enzymology, Rcns, Eötvös Loránd Research Network, Magyar tudósok krt. 2, Budapest, H-1117, Hungary                         Department of Organic Chemistry, University of Szeged, Dóm tér 8, Szeged, H-6720, Hungary                         Department of Medicine i, Institute of Cancer Research, Comprehensive Cancer Center, Medical University of Vienna, Vienna, A-1090, Austria                         Export Date: 19 August 2021                         CODEN: JCISD                         Correspondence Address: Zdrazil, B.; University of Vienna, Althanstraße 14, Austria; email: barbara.zdrazil@univie.ac.at                         Funding details: Austrian Science Fund, FWF, P29712                         Funding details: Hungarian Scientific Research Fund, OTKA, FK 128751, SNN 124329                         Funding details: National Research, Development and Innovation Office                         Funding text 1: B.Z. and A.T. received funding from the Austrian Science Fund (FWF), Grant P29712 (Elucidating hepatic OATP-ligand interactions and selectivity). Financial support was also received by the National Research, Development and Innovation Office. [C.Ö.-L. received funding from OTKA FK 128751; E.M. received funding from OTKA SNN 124329]. We thank Dr. Lars Richter for critical discussion especially concerning the ensemble docking procedure and Dr. Katrin Wlcek for her valuable input as a discussion partner during the grant writing phase. University of Vienna, Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Althanstraße 14, Vienna, A-1090, Austria                         Drug Resistance Research Group, Institute of Enzymology, Rcns, Eötvös Loránd Research Network, Magyar tudósok krt. 2, Budapest, H-1117, Hungary                         Department of Organic Chemistry, University of Szeged, Dóm tér 8, Szeged, H-6720, Hungary                         Department of Medicine i, Institute of Cancer Research, Comprehensive Cancer Center, Medical University of Vienna, Vienna, A-1090, Austria                         Export Date: 26 August 2021                         CODEN: JCISD                         Correspondence Address: Zdrazil, B.; University of Vienna, Althanstraße 14, Austria; email: barbara.zdrazil@univie.ac.at