%L publicatio29099
%D 2021
%O 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, EĂśtvĂśs LorĂĄnd Research Network, Magyar tudĂłsok krt. 2, Budapest, H-1117, Hungary            
            Department of Organic Chemistry, University of Szeged, DĂłm tĂŠr 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, EĂśtvĂśs LorĂĄnd Research Network, Magyar tudĂłsok krt. 2, Budapest, H-1117, Hungary            
            Department of Organic Chemistry, University of Szeged, DĂłm tĂŠr 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, EĂśtvĂśs LorĂĄnd Research Network, Magyar tudĂłsok krt. 2, Budapest, H-1117, Hungary            
            Department of Organic Chemistry, University of Szeged, DĂłm tĂŠr 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
%N 6
%V 61
%T Data-Driven Ensemble Docking to Map Molecular Interactions of Steroid Analogs with Hepatic Organic Anion Transporting Polypeptides
%A  Tuerkova Alzbeta
%A  UngvĂĄri Orsolya
%A  LaczkĂł-RigĂł RĂŠka
%A  MernyĂĄk ErzsĂŠbet
%A  SzakĂĄcs Gergely
%A  Laczka Csilla
%A  Zdrazil Barbara
%I szte
%J JOURNAL OF CHEMICAL INFORMATION AND MODELING
%R MTMT:32096686 10.1021/acs.jcim.1c00362
%P 3109-3127