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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 314
Asilar, E, Hemmerich, J & Ecker, GF 2020, 'Image Based Liver Toxicity Prediction', Journal of Chemical Information and Modeling, vol. 60, no. 3, pp. 1111-1121. https://doi.org/10.1021/acs.jcim.9b00713
Hemmerich, J, Asilar, E & Ecker, GF 2020, 'COVER: conformational oversampling as data augmentation for molecules', Journal of Cheminformatics, vol. 12, 18. https://doi.org/10.1186/s13321-020-00420-z
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
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