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Head of Group
Director of Corporate Program
His main research interests are ligand- and structure-based drug design with focus on transmembrane transport proteins, prediction of on- and off-kinetics, as well as semantic data integration.
Publications
Showing entries 76 - 80 out of 314
Jain, S, Grandits, M, Richter, L & Ecker, GF 2017, 'Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP', Journal of Computer-Aided Molecular Design, vol. 31, no. 6, pp. 507-521. https://doi.org/10.1007/s10822-017-0021-x
Seddik, A, Geerke, DP, Stockner, T, Holy, M, Kudlacek, O, Cozzi, NV, Ruoho, AE, Sitte, HH & Ecker, GF 2017, 'Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter', Molecular Informatics, vol. 36, no. 5-6, 1600094. https://doi.org/10.1002/minf.201600094
Kotsampasakou, E, Escher, SE & Ecker, GF 2017, 'Curated human hyperbilirubinemia data and the respective OATP1B1 and 1B3 inhibition predictions', Data in Brief, vol. 11, pp. 204-207. https://doi.org/10.1016/j.dib.2017.02.009
Kotsampasakou, E, Escher, SE & Ecker, GF 2017, 'Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case', European Journal of Pharmaceutical Sciences, vol. 100, pp. 9-16. https://doi.org/10.1016/j.ejps.2017.01.002
Kotsampasakou, E & Ecker, GF 2017, 'Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters-An in Silico Modeling Approach', Journal of Chemical Information and Modeling, vol. 57, no. 3, pp. 608-615. https://doi.org/10.1021/acs.jcim.6b00518
Activities
Showing entries 1 - 5 out of 203
Prediction of Toxicity - let's use Fingerprints
Gerhard Ecker
OpenTox Virtual Conference 2024
Conference,
Talk or oral contribution
29.11.2024 - 29.11.2024
In silica prediction of toxicity - from QSAR models to biological fingerprinting
Gerhard Ecker
AAPR 23 - patterns in one health
Conference,
Talk or oral contribution
25.10.2023 - 25.10.2023
Predicting chemicals' Molecular Initiating Events (MIEs) based on protein structure
Gerhard Ecker
ASPIS Open Symposium
Conference,
Talk or oral contribution
25.11.2022 - 25.11.2022
Structure-based prediction of molecular initiating events - where are we?
Gerhard Ecker
3rd In silico Toxicology Conference 2022
Conference,
Talk or oral contribution
29.9.2022 - 29.9.2022
Transporter Informatics and Computational Toxicology - from QSAR to Machine Learning and beyond
Gerhard Ecker
Advanced summer School in Drug Research and Development
Summer/Winter school,
Talk or oral contribution
7.9.2022 - 7.9.2022