15.02 AIDD and AiChemist will be co-organising a workshop (AI in Drug Discovery) at ICANN2024. The Call for Papers is open until 15.03 (15.04 for abstracts).

05.02 EU requested a follow-up questionnaire


05.09 AiChemist project has started. Apply for 14 open positions!


11.02 PhD defense of the BIGCHEM fellow Dr. Amol Thakkar


28.07 PhD defense of the BIGCHEM fellow Dr. Dipan Ghosh

01.01 MSC ITN EID AIDD project started


18.12 Editorial with an overview of the special issue "Big Data in Chemistry" was published

03.06 PhD defense of the BIGCHEM fellow Dr. Josep Arús-Pous

01.04 ERC Advanced grant was awarded to Prof. J.L. Reymond

07.03  Web site of FP7 ECO ITN project was updated

27-28.02 Amol Thakkar presented a poster at AI Powered Drug Discovery and Manufacturing Conference, MIT, USA.

20.02 PhD defense of the BIGCHEM fellow Dr. Raquel Rodríguez Pérez

8.01 Paper "Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction" published


31.12.2019 BIGCHEM Project is officially finished

13.12.2019 Newsletter 9, December 2019

3.12.2019 Paper "A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network" published

1.12.2019 Paper "Exploring Chemical Space with Machine Learning" published

21.11.2019 Paper "Randomized SMILES strings improve the quality of molecular generative models" published

13.11.2019 Invited plenary  lecture of Dr. Tetko at ICAIH, Milan, Italy

5.11.2019 Invited talk of Dr. Tetko at Berlin Science Week, Germany

5.11.2019 Paper "Applications of deep-learning in exploiting large-scale and heterogeneous compound data in industrial pharmaceutical research " published

5.11.2019 Paper "Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain" published

15.10.2019 Newsletter 8, October 2019

17.10.2019 Paper "Identification of Compounds That Interfere with High-Throughput Screening Assay Technologies" published

17.09.2019 PhD defense of the BIGCHEM fellow Dr. Xuejin Zhang

16.09.2019 Final BIGCHEM Conference co-organized with ICANN2019

16.09.2019 PhD defense of the BIGCHEM fellow Dr. Arkadii Lin

12.09.2019 Paper "Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values" published

5.09.2019 Paper "Neural Network Guided Tree-Search Policies for Synthesis Planning" published

5.09.2019 Paper "Improving Deep Generative Models with Randomized SMILES" published

5.09.2019 Paper "Attention and Edge Memory Convolution for Bioactivity Prediction" published

5.09.2019 Paper "Analysis and Modelling of False Positives in GPCR Assays" published

5.09.2019 Paper "A Transformer Model for Retrosynthesis" published

5.09.2019 Paper "Augmentation Is What You Need!" published

5.09.2019 Abstract "Diversify Libraries Using Generative Topographic Mapping" published

5.09.2019 Abstract "Detection of Frequent-Hitters Across Various HTS Technologies" published

5.09.2019 Paper "Large-Scale Comparison of Alternative Similarity Search Strategies with Varying Chemical Information Contents" published

3.08.2019 Paper "Identification of Compounds That Interfere with High‐Throughput Screening Assay Technologies" published

12.08.2019 Paper "Diversifying chemical libraries with generative topographic mapping" published

8.08.2019 Paper "Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability" published

6.05.2019 Fifth BIGCHEM School at the AstraZeneca site of Mölndal Program available here

16.04.2019 Paper "Prediction of Different Classes of Promiscuous and Nonpromiscuous Compounds Using Machine Learning and Nearest Neighbor Analysis" published

2.04.2019 Plenary lecture by Igor Tetko "Big Data, Artificial Intelligence and Chemoinformatics as Drivers for Innovation in Drug Discovery" within the "Merck Science Dialogue"

12.03.2019 Paper "Exploring the GDB-13 chemical space using deep generative models" published

1.03.2019 Paper "Multi-task generative topographic mapping in virtual screening" published

27.02.2019 Paper "Multitask Machine Learning for Classifying Highly and Weakly Potent Kinase Inhibitors" published

24.01.2019 Presentation of Laurianne David to Bio-informatics and ISDD (In Silico Drug Design) students at the University of Paris Diderot (France)


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

01.9.2018 Dr. Monica Campillos started as the Project Manager

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

30.04.2018 Mrs. Barbara Gasset left the project to start as the Human Brain Project Innovation & Technology Transfer Technical Manager

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


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


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 (not available anymore).

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

04.04.2016 Recruitment meeting in HMGU (21 applicants were interviewed)

20.03.2016 Deadline for application submission (728 job applications were received)

01.03.2016 Mrs. Barbara Gasset started as the Project Manager

18.01.2016 Kick-off meeting was organized in HMGU. Presentations of individual groups are available.

10.02.2016 Positions are published and are open for applications at (not available anymore).

12.01.2016 Web site is launched

01.01.2016 BIGCHEM Project is officially started


15.10.2015 Helmholtz Zentrum Muenchen  press release

13.05.2015 MC ITN Call results are published

13.01.2015 Project proposal is submitted