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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 41 - 45 out of 312
Cseke, A, Schwarz, T, Jain, S, Decker, S, Vogl, K, Urban, E & Ecker, G 2020, 'Propafenone analogue with additional H‐bond acceptor group shows increased inhibitory activity on P‐glycoprotein', Archiv der Pharmazie, vol. 353, no. 3, 1900269. https://doi.org/10.1002/ardp.201900269
Montanari, F, Knasmüller, B, Kohlbacher, S, Hillisch, C, Baierová, C, Grandits, M & Ecker, GF 2020, 'Vienna LiverTox Workspace-A Set of Machine Learning Models for Prediction of Interactions Profiles of Small Molecules With Transporters Relevant for Regulatory Agencies', Frontiers in Chemistry, vol. 7, 899. https://doi.org/10.3389/fchem.2019.00899
Schuetz, DA, Richter, L, Martini, R & Ecker, GF 2020, 'A structure-kinetic relationship study using matched molecular pair analysis', RSC Medicinal Chemistry, vol. 11, no. 11, pp. 1285-1294. https://doi.org/10.1039/d0md00178c
Niello, M, Cintulova, D, Hellsberg, E, Jäntsch, K, Holy, M, Ayatollahi, LH, Cozzi, NV, Freissmuth, M, Sandtner, W, Ecker, GF, Mihovilovic, MD & Sitte, HH 2019, 'para-Trifluoromethyl-methcathinone is an allosteric modulator of the serotonin transporter', Neuropharmacology, vol. 161, 107615. https://doi.org/10.1016/j.neuropharm.2019.04.021
Kickinger, S, Hellsberg, E, Frølund, B, Schousboe, A, Ecker, GF & Wellendorph, P 2019, 'Structural and molecular aspects of betaine-GABA transporter 1 (BGT1) and its relation to brain function', Neuropharmacology, vol. 161, 107644. https://doi.org/10.1016/j.neuropharm.2019.05.021
Activities
Showing entries 1 - 5 out of 202
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
Hypothesis generation for variant effects using a KNIME workflow for automatic mapping of disease-related mutations onto 3D protein structures
Jiahui Huang
,
Claire Colas
,
Gerhard Ecker
ACS Fall 2022
Conference,
Poster presentation
21.8.2022 - 21.8.2022