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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 61 - 65 out of 312
Ecker, G, Knasmueller, B, Neckam, B, Grandits, M & Dangl, A 2018, 'ToxPHACTS - Data driven decision support for toxicologists', American Chemical Society. Abstracts of Papers (at the National Meeting), vol. 256.
Schuetz, DA, Richter, L, Amaral, M, Grandits, M, Graedler, U, Musil, D, Buchstaller, H-P, Eggenweiler, H-M, Frech, M & Ecker, GF 2018, 'Ligand Desolvation steers on-rate and impacts Drug Residence Time of Heat shock protein 90 (Hsp90) Inhibitors', Journal of Medicinal Chemistry, vol. 61, no. 10, pp. 4397–4411. https://doi.org/10.1021/acs.jmedchem.8b00080
Estrada-Tejedor, R & Ecker, GF 2018, 'Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps', Scientific Reports, vol. 8, no. 1, 6803. https://doi.org/10.1038/s41598-018-25235-9
Jain, S, Kotsampasakou, E & Ecker, GF 2018, 'Comparing the performance of meta-classifiers-a case study on selected imbalanced data sets relevant for prediction of liver toxicity', Journal of Computer-Aided Molecular Design, vol. 32, no. 5, pp. 583-590. https://doi.org/10.1007/s10822-018-0116-z
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