News

2018

28.11.2018 Paper "A Survey of Multi-Task Learning Methods in Chemoinformatics" published

1.11.2018 Paper "Selection of protein conformations for structure-based polypharmacology studies" published

19.10.2018 Paper "Exploring the GDB-13 chemical space using deep generative models" published

27.9.2018 Paper "Prediction of compound profiling matrices, part II: relative performance of multi-task deep learning and random forest classification on the basis of varying amounts of training data" published

25-29.6.2018 Fourth School "Chemoinformatics Strasbourg Summer School 2018" in Strasbourg

30.4.2018 Paper "Prediction of compound profiling matrices using machine learning" published

1.4.2018 Paper "Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays" published

1.2.2018 Paper "Deep Learning Invades Drug Design and Synthesis (commentary)" published

31.1.2018 Paper "The rise of deep learning in drug discovery" published

2017

13.12.2017 Paper "Application of Generative Autoencoder in De Novo Molecular Design" published

15.11.2017 Position ESR2 republished and open for applications at EURAXESS

21.11.2017 Position ESR9 republished and open for applications at EURAXESS

20.11.2017 Paper "Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds" published

24-27.10.17 Bigchem second Autumn School: Computer-Aided Drug Discovery

24.10.17 General Assembly and Supervisory Board meetings

23-24.10.2017 Mid-term meeting in UNIMORE. Fellows progress reports and coordinators report available here (only for Bigchem members)

4-5.9.2017 ESR Josep Arús-Pous awarded with the price to the best presentation at DCB Graduate Student Symposium 2017 at the University of Bern

4.9.2017 Paper "Molecular de-novo design through deep reinforcement learning" published

23.8.2017 Paper "Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective" published

21-25.8.2017 Lectures by ESR Michael Withnall (HMGU) "Matched Molecular Pair Analysis on Large Melting Point Datasets: a Big Data Perspective" and by Igor Tetko "BigData in Chemistry" at Symposium on Theoretical Chemistry

5-7.7.2017 Posters "Big Data in Chemistry" by Igor Tetko,  "Modelling False Positives in Luciferase HTS Assay" by Dipan Ghosh, Uwe Koch, Kamyar Hadiyan and Igor Tetko as well as "Matched Molecular Pair Analysis on Large Melting Point Datasets: a Big Data Perspective" by Michael Withnall, Hongming Chen and Igor Tetko at RICT 2017

1.6.2017 Talk by Igor Tetko "BigData in Chemistry" at University of Bern

26.4.2017 Talk by Igor Tetko "Big Data in Chemistry" at "Skoltech & MIT Conference: "Shaping the Future: Big Data, Biomedicine and Frontier Technologies" 23.5.2017 Paper "On the Integration of In Silico Drug Design Methods for Drug Repurposing" published

20.4.2017 Supervisory Board meeting

19.4.2017 General Assembly

19-21.4.2017 BIGCHEM first Spring School: Chemical Data Resources at PRBB, Barcelona

4.4.2017 Paper "Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds" published

21.2.2017 Talk by Igor Tetko "Big Data in Chemistry" at Biotechnology Congress, Moscow

2016

8-9.12.2016 Poster presentation by ESR Michael Withnall (HMGU) at Drug Innovation in Academia

22.10.2016 BIGCHEM participates in TUM Open Day with a stand where two ESR presented the project

20.10.2016 General Assembly and Supervisory Board meetings

17-21.10.2016 BIGCHEM first Autumn School: Introduction to Chemoinformatics at HMGU

30.06.2016 Deadline for application submission for ESR7 (65 job applications were received)

06.05.2016 General Assembly and Supervisory Board meetings (per Skype). Associated partners presentations are available.

12.04.2016 ESR7 is republished and open for applications at recruiter.bigchem.eu (not available anymore).

12.04.2016 Candidates are notified about results of their applications (nine fellows were selected)

20.03.2016 Deadline for application submission (728 job applications were received)04.04.2016 Recruitment meeting in HMGU (21 applicants were interviewed)

01.03.2016 Mrs. Barbara Gasset has started as the Project Manager

18.01.2016 Kick-off meeting was organised in HMGU. Presentations of individual groups are available.10.02.2016 Positions are published and are open for applications at recruiter.bigchem.eu (not available anymore).

12.01.2016 Web site is established

01.01.2016 Project is started

2015

15.10.2015 Helmholtz Zentrum Muenchen  press release

13.05.2015 MC ITN Call results are published

13.01.2015 Project proposal is submitted