Resultado final
The lectures to students of higher schools and gymnasium will be provided to disseminate information about scientific topics and stimulate interest of future students in the scientific studies.
Publication of newsletterThe newsletter that will overview project activities to a public audience will be prepared and sent to the related societies
Organisation of Open DaysThe organization of Open Days to promote MC EID beyond the scientific community will be provided.
Web site and application system for fellowsThe web site and web application system to accept application of fellows is established and ready to accept applications.
This deliverable will be report of the results of the kick-off meeting.
3rd Winter school report"Report about results of ""Virtual and HTS screening"" school organized by LDC and Boehringer Ingelheim Pharma GmbH & Co. KG will be provided."
Comparison of performances of different data sharing approachesReport will assess the performance of different data sharing strategies.
2nd Winter school report"The report of the third school ""Computer-Assisted Drug Discovery"" which will be organized by University of Modena."
Review of the developed protocols and their performances on public and in house dataReview of the performance of ligand- and structure-based approaches for drug design and discovery will be provided.
1st Summer school report"The report about the results of the second School ""Chemical Data Resources"" organized by Uni Bern and Uni Zurich will be provided."
Benchmarking of developed machine learning approachesThe overview of benchmarking of methods for data visualization and modelling based on GTM approach will be provided.
Report of the final closing conferenceReport will summarize the results of the final closing conference of the project.
Analysis of target similarity of chemical compoundsAnalysis of compound promiscuity and selectivity patterns will be provided.
2nd Summer school report"Report of ""Chemical Space and ADMETox profiling"" school organized by HMGU and AZ will be provided."
Overview of strategies for data sharingThe report will summarize the strategies for secure sharing of data that will be developed and validated during the project.
Overview of HTS dataThe report will summarize HTS data that will be available for development of frequent hitter filters.
Preparation of CDPsCDP will be prepared for each employed fellow and provided to REA.
Final report of the project and an overview of the awarded PhDsReport will summarize achievement of the project, overview the awarded PhDs and the scientific output.
Analysis of frequent hitters for screening technologiesWe will report about the identified frequent hitters developed for different screening technologies.
1st Winter school report"The report of the first School ""Introduction to chemoinformatics"" organized by the Uni Bonn will be provided."
Publicaciones
Autores:
Thomas Blaschke, Marcus Olivecrona, Ola Engkvist, Jürgen Bajorath, Hongming Chen
Publicado en:
Molecular Informatics, Edición 37/1-2, 2018, Página(s) 1700123, ISSN 1868-1743
Editor:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.1002/minf.201700123
Autores:
Ricardo Visini, Josep Arús-Pous, Mahendra Awale, Jean-Louis Reymond
Publicado en:
Journal of Chemical Information and Modeling, Edición 57/11, 2017, Página(s) 2707-2718, ISSN 1549-9596
Editor:
American Chemical Society
DOI:
10.1021/acs.jcim.7b00457
Autores:
Hongming Chen, Ola Engkvist, Yinhai Wang, Marcus Olivecrona, Thomas Blaschke
Publicado en:
Drug Discovery Today, Edición 23, 2018, Página(s) 1241-1250, ISSN 1359-6446
Editor:
Elsevier BV
DOI:
10.1016/j.drudis.2018.01.039
Autores:
Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath
Publicado en:
ACS Omega, Edición 2/10, 2017, Página(s) 6371-6379, ISSN 2470-1343
Editor:
ACS Omega
DOI:
10.1021/acsomega.7b01079
Autores:
Mahendra Awale, Ricardo Visini, Daniel Probst, Josep Arús-Pous, Jean-Louis Reymond
Publicado en:
CHIMIA International Journal for Chemistry, Edición 71/10, 2017, Página(s) 661-666, ISSN 0009-4293
Editor:
Schweizerische Chemische Gedellschaft
DOI:
10.2533/chimia.2017.661
Autores:
Arkadii Lin, Dragos Horvath, Valentina Afonina, Gilles Marcou, Jean-Louis Reymond, Alexandre Varnek
Publicado en:
ChemMedChem, Edición 13, 2017, Página(s) -, ISSN 1860-7179
Editor:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201700561
Autores:
Raquel Rodríguez-Pérez, Tomoyuki Miyao, Swarit Jasial, Martin Vogt, Jürgen Bajorath
Publicado en:
ACS Omega, Edición 3/4, 2018, Página(s) 4713-4723, ISSN 2470-1343
Editor:
ACS
DOI:
10.1021/acsomega.8b00462
Autores:
Luca Pinzi, Fabiana Caporuscio, Giulio Rastelli
Publicado en:
Drug Discovery Today, Edición 23/11, 2018, Página(s) 1889-1896, ISSN 1359-6446
Editor:
Elsevier BV
DOI:
10.1016/j.drudis.2018.08.007
Autores:
Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Hongming Chen, Ola Engkvist
Publicado en:
Journal of Cheminformatics, Edición 11/1, 2019, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.1186/s13321-019-0376-1
Autores:
Dipan Ghosh, Uwe Koch, Kamyar Hadian, Michael Sattler, Igor V. Tetko
Publicado en:
Journal of Chemical Information and Modeling, Edición 58/5, 2018, Página(s) 933-942, ISSN 1549-9596
Editor:
American Chemical Society
DOI:
10.1021/acs.jcim.7b00574
Autores:
Raquel Rodríguez-Pérez, Jürgen Bajorath
Publicado en:
ACS Omega, Edición 3/9, 2018, Página(s) 12033-12040, ISSN 2470-1343
Editor:
ACS
DOI:
10.1021/acsomega.8b01682
Autores:
Oliver Laufkötter, Tomoyuki Miyao, Jürgen Bajorath
Publicado en:
ACS Omega, Edición 4/12, 2019, Página(s) 15304-15311, ISSN 2470-1343
Editor:
ACS
DOI:
10.1021/acsomega.9b02470
Autores:
Raquel Rodríguez-Pérez, Jürgen Bajorath
Publicado en:
ACS Omega, Edición 4/2, 2019, Página(s) 4367-4375, ISSN 2470-1343
Editor:
ACS
DOI:
10.1021/acsomega.9b00298
Autores:
Sergey Sosnin, Mariia Vashurina, Michael Withnall, Pavel Karpov, Maxim Fedorov, Igor V. Tetko
Publicado en:
Molecular Informatics, Edición 38/4, 2019, Página(s) 1800108, ISSN 1868-1743
Editor:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.1002/minf.201800108
Autores:
Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Publicado en:
Journal of Cheminformatics, Edición 11/1, 2019, Página(s) 11:20, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.1186/s13321-019-0341-z
Autores:
Laurianne David, Jarrod Walsh, Noé Sturm, Isabella Feierberg, J. Willem M. Nissink, Hongming Chen, Jürgen Bajorath, Ola Engkvist
Publicado en:
ChemMedChem, Edición 14/20, 2019, Página(s) 1795-1802, ISSN 1860-7179
Editor:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201900395
Autores:
Arkadii Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek
Publicado en:
Journal of Computer-Aided Molecular Design, Edición 33/3, 2019, Página(s) 331-343, ISSN 0920-654X
Editor:
Kluwer Academic Publishers
DOI:
10.1007/s10822-019-00188-x
Autores:
Arkadii Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek
Publicado en:
Journal of Computer-Aided Molecular Design, Edición Aug 12, 2019, Página(s) -, ISSN 0920-654X
Editor:
Kluwer Academic Publishers
DOI:
10.1007/s10822-019-00215-x
Autores:
Laurianne David, Josep Arús-Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Jan M. Kriegl, Bernd Beck, Hongming Chen
Publicado en:
Frontiers in Pharmacology, Edición 10, 2019, ISSN 1663-9812
Editor:
Frontiers Media S.A.
DOI:
10.3389/fphar.2019.01303
Autores:
Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Publicado en:
Journal of Cheminformatics, Edición 11/1, 2019, Página(s) 3-13, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.1186/s13321-019-0393-0
Autores:
Thomas Blaschke, Filip Miljković, Jürgen Bajorath
Publicado en:
ACS Omega, Edición 4/4, 2019, Página(s) 6883-6890, ISSN 2470-1343
Editor:
ACS
DOI:
10.1021/acsomega.9b00492
Autores:
Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen
Publicado en:
Journal of Cheminformatics, Edición 11/1, 2019, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.1186/s13321-019-0397-9
Autores:
Raquel Rodríguez-Pérez, Jürgen Bajorath
Publicado en:
Journal of Medicinal Chemistry, Edición September 12, 2019, 2019, Página(s) NA, ISSN 0022-2623
Editor:
American Chemical Society
DOI:
10.1021/acs.jmedchem.9b01101
Autores:
Thakkar, Amol; Kogej, Thierry; Reymond, Jean-Louis; Engkvist, Ola; Bjerrum, Esben Jannik
Publicado en:
Chemical Science, Edición 3, 2020, Página(s) 154–168, ISSN 2041-6539
Editor:
Royal Society of Chemistry
DOI:
10.1039/c9sc04944d
Autores:
M. Withnall, E. Lindelöf, O. Engkvist, H. Chen
Publicado en:
Journal of Cheminformatics, Edición 12/1, 2020, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.1186/s13321-019-0407-y
Autores:
Gisbert Schneider
Publicado en:
Nature Reviews Drug Discovery, Edición 17/2, 2018, Página(s) 97-113, ISSN 1474-1776
Editor:
Nature Publishing Group
DOI:
10.1038/nrd.2017.232
Autores:
Pavel Karpov, Guillaume Godin, Igor V. Tetko
Publicado en:
Journal of Cheminformatics, Edición 12/1, 2020, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.1186/s13321-020-00423-w
Autores:
Raquel Rodríguez-Pérez; Filip Miljković; Jürgen Bajorath
Publicado en:
Journal of Cheminfomatics, Edición 3, 2020, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.5281/zenodo.3759400
Autores:
Lin, Arkadii; Baskin, Igor I.; Marcou, Gilles; Horvath, Dragos; Beck, Bernd; Varnek, Alexandre
Publicado en:
Molecular Informatics, Edición 1, 2020, ISSN 1868-1743
Editor:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.5281/zenodo.3757811
Autores:
Javed Iqbal; Martin Vogt; Jürgen Bajorath
Publicado en:
Journal of Cheminformatics, Edición 2, 2020, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.5281/zenodo.3759410
Autores:
Igor V. Tetko, Ola Engkvist, Uwe Koch, Jean-Louis Reymond, Hongming Chen
Publicado en:
Molecular Informatics, Edición 35/11-12, 2016, Página(s) 615-621, ISSN 1868-1743
Editor:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.1002/minf.201600073
Autores:
Eric March-Vila, Luca Pinzi, Noé Sturm, Annachiara Tinivella, Ola Engkvist, Hongming Chen, Giulio Rastelli
Publicado en:
Frontiers in Pharmacology, Edición 8, 2017, ISSN 1663-9812
Editor:
Frontiers Media S.A.
DOI:
10.3389/fphar.2017.00298
Autores:
Igor V Tetko, Ola Engkvist, Hongming Chen
Publicado en:
Future Medicinal Chemistry, Edición 8/15, 2016, Página(s) 1801-1806, ISSN 1756-8919
Editor:
Future Science Ltd.
DOI:
10.4155/fmc-2016-0163
Autores:
Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath
Publicado en:
Journal of Chemical Information and Modeling, Edición 57/4, 2017, Página(s) 710-716, ISSN 1549-9596
Editor:
American Chemical Society
DOI:
10.1021/acs.jcim.7b00088
Autores:
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen
Publicado en:
Journal of Cheminformatics, Edición 9/1, 2017, Página(s) 48-59, ISSN 1758-2946
Editor:
Chemistry Central
DOI:
10.1186/s13321-017-0235-x
Autores:
Michael Withnall, Hongming Chen, Igor V. Tetko
Publicado en:
ChemMedChem, Edición 13, 2017, Página(s) 599-606, ISSN 1860-7179
Editor:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201700303
Autores:
Dipan Ghosh, Igor Tetko, Bert Klebl, Peter Nussbaumer, Uwe Koch
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 764-770, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_71
Autores:
Amol Thakkar, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 721-724, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_64
Autores:
Igor V. Tetko, Pavel Karpov, Eric Bruno, Talia B. Kimber, Guillaume Godin
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 831-835, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_79
Autores:
Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 747-751, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_68
Autores:
Pavel Karpov, Guillaume Godin, Igor V. Tetko
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 817-830, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_78
Autores:
Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 752-757, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_69
Autores:
Engkvist, Ola; Arús-Pous, Josep; Bjerrum, Esben Jannik; Chen, Hongming
Publicado en:
Artificial Intelligence in Drug Discovery, Edición 1, 2020, Página(s) -, ISBN 1788-015479
Editor:
Royal Society of Chemistry
DOI:
10.5281/zenodo.3628194
Autores:
Lin, Arkadii; Beck, Bernd; Horvath, Dragos; Varnek, Alexandre
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 839-341, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.5281/zenodo.3515029
Autores:
David, Laurianne; Walsh, Jarrod; Bajorath, Jürgen; Engkvist, Ola
Publicado en:
Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17–19, 2019, Proceedings, Edición 11731, 2019, Página(s) 842-844, ISBN 978-3-030-30492-8
Editor:
Springer International Publishing
DOI:
10.5281/zenodo.3515025
Autores:
Thakkar, Amol; Selmi, Nidhai; Reymond, Jean-Louis; Engkvist, Ola; Bjerrum, Esben Jannik
Publicado en:
ChemRxiv, Edición 11, 2019, Página(s) -
Editor:
American Chemical Society
DOI:
10.26434/chemrxiv.9938969.v1
Autores:
Kotsias, Panagiotis-Christos; Arús-Pous, Josep; Chen, Hongming; Engkvist, Ola; Tyrchan, Christian; Bjerrum, Esben Jannik
Publicado en:
Nature Machine Intelligence, Edición 126, 2019
Editor:
American Chemical Society
DOI:
10.26434/chemrxiv.9860906.v2
Autores:
Josep Arús-Pous Atanas Patronov Esben Jannik Bjerrum Christian Tyrchan Jean-Louis Reymond Hongming Chen Ola Engkvist
Publicado en:
ChemRxiv, Edición 1, 2020, Página(s) 1, ISSN 2573-2293
Editor:
American Chemical Society
DOI:
10.26434/chemrxiv.11638383.v1
Autores:
Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
Publicado en:
ChemRxiv, Edición 1, 2020, Página(s) 1, ISSN 2573-2293
Editor:
ACS
DOI:
10.26434/chemrxiv.12058026.v2
Autores:
Arkadii Lin
Publicado en:
PhD thesis, 2019
Editor:
University of Strasbourg
Autores:
Raquel Rodríguez Pérez
Publicado en:
PhD thesis, 2020
Editor:
Mathematisch-Naturwissenschaftliche Fakultät, University of Bonn
Autores:
Xuejin Zhang
Publicado en:
PhD thesis, 2019
Editor:
ETHZ
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