Einzelansicht Ecker

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Univ.-Prof. Mag. Dr. Gerhard Ecker

T: +43-1-4277-55110

gerhard.f.ecker@univie.ac.at

http://pharminfo.univie.ac.at

Consultation hours: Wed 14:00 - 15:00, 2E405 or online, registration per E-mail at latest till Friday the week before

Summer term 2024

301817 UE MPM 6 - Practical Course: Pharmacoinformatics and structure-based drug design

321029 VO Pharmazeutische Chemie 2 - B15

322005 VO (Bio)pharmazeutika mit Wirkung auf das Herz-Kreislauf System - M4

322006 VO (Bio)pharmazeutika mit Wirkung auf das Nervensystem - M5

322022 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323101 VU Pharmacoinformatics - MPS5

323102 VU Pharmacoinformatics Practical Course - MPS5

Winter term 2023

301800 VO MPM 1 - Lecture Course: Fundamentals of DNA replication and sources of DNA damage, - including defective DNA repair mechanisms, in the context of signature diseases

321001 VO Steop Einführung in die pharmazeutischen Wissenschaften - B1

321005 VO Grundlagen der physikalischen Chemie - B3

321028 VO Pharmazeutische Chemie 1 - B15

322001 VO (Bio)pharma. mit Wirkung auf metabol. Störungen & eingeschr. Organ- und Systemfunktionen - M1

322002 VO Antiinfektiva, Antineoplastika und (Bio)pharmazeutika mit Wirkung auf das Immunsystem - M2

322022 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323003 VO Basics of Drug Discovery - MPS2

323005 VO Preclinical Drug Development - MPS4

950210 VO VO Einführung in die Klinische Pharmazie

Summer term 2023

322022 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

970011 SE univie: EUROPIN Summer School for Drug Design

Granulo N, Sosnin S , Digles D , Ecker GF. The macrocycle inhibitor landscape of SLC‐transporter. Molecular Informatics. 2024 Mar 1. doi: 10.1002/minf.202300287

Smajić A, Grandits M , Ecker GF. Privacy-preserving techniques for decentralized and secure machine learning in drug discovery. Drug Discovery Today. 2023 Dec;28(12):1-8. 103820. Epub 2023 Nov 5. doi: 10.1016/j.drudis.2023.103820

Grillberger K, Cöllen E, Trivisani CI, Blum J, Leist M, Ecker G. Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging. International Journal of Molecular Sciences. 2023 Aug 24;24(17):13170. doi: 10.3390/ijms241713170

Smajić A, Rami I, Sosnin S , Ecker GF. Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets. Chemical Research in Toxicology. 2023 Aug 21;36(8):1300-1312. Epub 2023 Jul 13. doi: 10.1021/acs.chemrestox.3c00042

Dvorak V, Casiraghi A, Colas C, Koren A, Tomek T, Offensperger F et al. Paralog-dependent isogenic cell assay cascade generates highly selective SLC16A3 inhibitors. Cell Chemical Biology. 2023 Aug 17;30(8):953-964.e9. doi: 10.1016/j.chembiol.2023.06.029

Sanz F, Pognan F, Steger-Hartmann T, Díaz C, Asakura S, Amberg A et al. eTRANSAFE: data science to empower translational safety assessment. Nature Reviews. Drug Discovery. 2023 Aug;22(8):605-606. doi: 10.1038/d41573-023-00099-5

Füzi B, Mathai N, Kirchmair J , Ecker GF. Toxicity prediction using target, interactome, and pathway profiles as descriptors. Toxicology Letters. 2023 May 15;381:20-26. doi: 10.1016/j.toxlet.2023.04.005

Huang J , Ecker G. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance. Molecules. 2023 Jan 4;28(2):494. 495. doi: 10.3390/molecules28020495

Grandits M , Ecker GF. Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling. Current drug research reviews. 2023. Epub 2023. doi: 10.2174/2589977515666230508123041

van der Noord VE, van der Stel W, Louwerens G, Verhoeven D, Kuiken HJ, Lieftink C et al. Systematic screening identifies ABCG2 as critical factor underlying synergy of kinase inhibitors with transcriptional CDK inhibitors. Breast Cancer Research. 2023;25(1):51. 51. doi: 10.1186/s13058-023-01648-x

Schrempf A, Bernardo S, Arasa Verge EA, Ramirez Otero MA, Wilson J, Kirchhofer D et al. POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells. Cell Reports. 2022 Nov 29;41(9):111716. doi: 10.1016/j.celrep.2022.111716

Smajic A , Grandits M , Ecker GF. Using Jupyter Notebooks for re-training machine learning models. Journal of Cheminformatics. 2022 Aug 13;14(1):54. doi: 10.1186/s13321-022-00635-2

Decker S, Taschauer A, Geppl E, Pirhofer V, Schauer M, Pöschl S et al. Structure-based peptide ligand design for improved epidermal growth factor receptor targeted gene delivery. European Journal of Pharmaceutics and Biopharmaceutics. 2022 Jul;176:211-221. doi: 10.1016/j.ejpb.2022.05.004

Füzi B, Malik-Sheriff RS, Manners EJ, Hermjakob H, Ecker GF. KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study. Journal of Cheminformatics. 2022 Jun 13;14(1):37. doi: 10.1186/s13321-022-00615-6

Naga D, Muster W, Musvasva E, Ecker GF. Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules. Journal of Cheminformatics. 2022 May 7;14(1):27. doi: 10.1186/s13321-022-00603-w

Naga D, Parrott N, Ecker GF, Olivares-Morales A. Evaluation of the Success of High-Throughput Physiologically Based Pharmacokinetic (HT-PBPK) Modeling Predictions to Inform Early Drug Discovery. Molecular Pharmaceutics. 2022 Apr 27. Epub 2022 Apr 27. doi: 10.1021/acs.molpharmaceut.2c00040

Ackloo S, Al-awar R, Amaro RE, Arrowsmith CH, Azevedo H, Batey RA et al. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding. Nature reviews chemistry. 2022 Apr;6(4):287-295. doi: 10.1038/s41570-022-00363-z

Brecklinghaus T, Albrecht W, Kappenberg F, Duda J, Vartak N, Edlund K et al. The hepatocyte export carrier inhibition assay improves the separation of hepatotoxic from non-hepatotoxic compounds. Chemico-Biological Interactions. 2022 Jan 5;351:109728. doi: 10.1016/j.cbi.2021.109728

Loser D, Grillberger K, Hinojosa MG, Blum J, Haufe Y, Danker T et al. Acute effects of the imidacloprid metabolite desnitro-imidacloprid on human nACh receptors relevant for neuronal signaling. Archives of Toxicology. 2021 Oct 10;95(12):3695-3716. doi: 10.1007/s00204-021-03168-z

Kickinger S, Lie MEK, Suemasa A, Al-Khawaja A, Fujiwara K, Watanabe M et al. Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1. Frontiers in Chemistry. 2021 Sep 14;9:736457. doi: 10.3389/fchem.2021.736457

In silica prediction of toxicity - from QSAR models to biological fingerprinting

Gerhard Ecker (Speaker)

25 Oct 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Predicting chemicals' Molecular Initiating Events (MIEs) based on protein structure

Gerhard Ecker (Speaker)

25 Nov 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Structure-based prediction of molecular initiating events - where are we?

Gerhard Ecker (Speaker)

29 Sep 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Transporter Informatics and Computational Toxicology - from QSAR to Machine Learning and beyond

Gerhard Ecker (Speaker)

7 Sep 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Wie lassen sich Elternschaft und Wissenschaft vereinbaren?

Veronika Wöhrer (Speaker), Gerhard Ecker (Speaker), Therese Garstenauer (Speaker), Benjamin Herr (Speaker) & Alice Leal (Speaker)

13 Jun 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Arzneistoffentwicklung in Zeiten personalisierter Medizin

Gerhard Ecker (Speaker)

19 Jun 2021

Activity: Talks and presentations › Talk or oral contribution › Science to Science

In silico Toxicology - from prediction of transporter interaction profiles to toxicological read across and beyond

Gerhard Ecker (Speaker)

20 May 2019

Activity: Talks and presentations › Talk or oral contribution › Science to Science

The OMICS approach - the buzz that makes the world go round

Gerhard Ecker (Speaker)

27 Mar 2019

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Upsampling of Molecules to create datasets large enough for Deep learning in toxicity prediction

Jennifer Hemmerich (Speaker), Ece Asilar (Contributor) & Gerhard Ecker (Contributor)

12 Nov 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

DEEPHUNT: HEPATOTOXICITY USING NEURAL NETWORKS.

Ece Asilar (Speaker), Jennifer Hemmerich (Contributor) & Gerhard Ecker (Contributor)

20 Sep 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Exploring the use of neural networks for prediction of toxicities

Jennifer Hemmerich (Speaker), Ece Asilar (Contributor) & Gerhard Ecker (Contributor)

21 Jul 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Predicting ligand residence time - it's all about how long you stay

Gerhard Ecker (Speaker)

4 Jul 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Leveraging integrated life science data – the power of workflows

Gerhard Ecker (Speaker)

19 Mar 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

In silico Toxicology - from prediction of transporter interaction profiles to toxicological read across and beyond

Gerhard Ecker (Invited speaker)

13 Mar 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Linking open data - from transporter interaction profiles to toxicity prediction

Gerhard Ecker (Invited speaker)

20 Sep 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Predicting drug residence time - its all about how long you stay

Gerhard Ecker (Invited speaker)

18 Sep 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Open PHACTS - Exploiting semantically integrated life science data for transporter profiling

Gerhard Ecker (Invited speaker)

7 Aug 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Leveraging linked open data - from transporter interaction profiling to toxicity prediction and beyond

Gerhard Ecker (Invited speaker)

23 May 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Innovative Medicines Initiative - From semantic data integration to risk assessment

Gerhard Ecker (Invited speaker)

5 Apr 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Leveraging open data for development of ABC-transporter inhibitors

Gerhard Ecker (Invited speaker)

27 Mar 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Leveraging linked open data - from transporter profiling to toxicity prediction and beyond

Gerhard Ecker (Invited speaker)

21 Mar 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Leveraging linked open data - from transporter interaction profiling to toxicity prediction and beyond

Gerhard Ecker (Invited speaker)

15 Mar 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Exploiting semantically integrated life science data - from transporter profiling to toxicity prediction

Gerhard Ecker (Invited speaker)

9 Feb 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

The power of open data - linking transporter interaction profiles to in vivo toxicity

Gerhard Ecker (Invited speaker)

3 Feb 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Leveraging linked open data - from transporter interaction profiles to toxicity prediction

Gerhard Ecker (Invited speaker)

19 Jan 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science