Risultati finali
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."
Pubblicazioni
Autori:
Thomas Blaschke, Marcus Olivecrona, Ola Engkvist, Jürgen Bajorath, Hongming Chen
Pubblicato in:
Molecular Informatics, Numero 37/1-2, 2018, Pagina/e 1700123, ISSN 1868-1743
Editore:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.1002/minf.201700123
Autori:
Ricardo Visini, Josep Arús-Pous, Mahendra Awale, Jean-Louis Reymond
Pubblicato in:
Journal of Chemical Information and Modeling, Numero 57/11, 2017, Pagina/e 2707-2718, ISSN 1549-9596
Editore:
American Chemical Society
DOI:
10.1021/acs.jcim.7b00457
Autori:
Hongming Chen, Ola Engkvist, Yinhai Wang, Marcus Olivecrona, Thomas Blaschke
Pubblicato in:
Drug Discovery Today, Numero 23, 2018, Pagina/e 1241-1250, ISSN 1359-6446
Editore:
Elsevier BV
DOI:
10.1016/j.drudis.2018.01.039
Autori:
Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath
Pubblicato in:
ACS Omega, Numero 2/10, 2017, Pagina/e 6371-6379, ISSN 2470-1343
Editore:
ACS Omega
DOI:
10.1021/acsomega.7b01079
Autori:
Mahendra Awale, Ricardo Visini, Daniel Probst, Josep Arús-Pous, Jean-Louis Reymond
Pubblicato in:
CHIMIA International Journal for Chemistry, Numero 71/10, 2017, Pagina/e 661-666, ISSN 0009-4293
Editore:
Schweizerische Chemische Gedellschaft
DOI:
10.2533/chimia.2017.661
Autori:
Arkadii Lin, Dragos Horvath, Valentina Afonina, Gilles Marcou, Jean-Louis Reymond, Alexandre Varnek
Pubblicato in:
ChemMedChem, Numero 13, 2017, Pagina/e -, ISSN 1860-7179
Editore:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201700561
Autori:
Raquel Rodríguez-Pérez, Tomoyuki Miyao, Swarit Jasial, Martin Vogt, Jürgen Bajorath
Pubblicato in:
ACS Omega, Numero 3/4, 2018, Pagina/e 4713-4723, ISSN 2470-1343
Editore:
ACS
DOI:
10.1021/acsomega.8b00462
Autori:
Luca Pinzi, Fabiana Caporuscio, Giulio Rastelli
Pubblicato in:
Drug Discovery Today, Numero 23/11, 2018, Pagina/e 1889-1896, ISSN 1359-6446
Editore:
Elsevier BV
DOI:
10.1016/j.drudis.2018.08.007
Autori:
Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Hongming Chen, Ola Engkvist
Pubblicato in:
Journal of Cheminformatics, Numero 11/1, 2019, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.1186/s13321-019-0376-1
Autori:
Dipan Ghosh, Uwe Koch, Kamyar Hadian, Michael Sattler, Igor V. Tetko
Pubblicato in:
Journal of Chemical Information and Modeling, Numero 58/5, 2018, Pagina/e 933-942, ISSN 1549-9596
Editore:
American Chemical Society
DOI:
10.1021/acs.jcim.7b00574
Autori:
Raquel Rodríguez-Pérez, Jürgen Bajorath
Pubblicato in:
ACS Omega, Numero 3/9, 2018, Pagina/e 12033-12040, ISSN 2470-1343
Editore:
ACS
DOI:
10.1021/acsomega.8b01682
Autori:
Oliver Laufkötter, Tomoyuki Miyao, Jürgen Bajorath
Pubblicato in:
ACS Omega, Numero 4/12, 2019, Pagina/e 15304-15311, ISSN 2470-1343
Editore:
ACS
DOI:
10.1021/acsomega.9b02470
Autori:
Raquel Rodríguez-Pérez, Jürgen Bajorath
Pubblicato in:
ACS Omega, Numero 4/2, 2019, Pagina/e 4367-4375, ISSN 2470-1343
Editore:
ACS
DOI:
10.1021/acsomega.9b00298
Autori:
Sergey Sosnin, Mariia Vashurina, Michael Withnall, Pavel Karpov, Maxim Fedorov, Igor V. Tetko
Pubblicato in:
Molecular Informatics, Numero 38/4, 2019, Pagina/e 1800108, ISSN 1868-1743
Editore:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.1002/minf.201800108
Autori:
Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Pubblicato in:
Journal of Cheminformatics, Numero 11/1, 2019, Pagina/e 11:20, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.1186/s13321-019-0341-z
Autori:
Laurianne David, Jarrod Walsh, Noé Sturm, Isabella Feierberg, J. Willem M. Nissink, Hongming Chen, Jürgen Bajorath, Ola Engkvist
Pubblicato in:
ChemMedChem, Numero 14/20, 2019, Pagina/e 1795-1802, ISSN 1860-7179
Editore:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201900395
Autori:
Arkadii Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek
Pubblicato in:
Journal of Computer-Aided Molecular Design, Numero 33/3, 2019, Pagina/e 331-343, ISSN 0920-654X
Editore:
Kluwer Academic Publishers
DOI:
10.1007/s10822-019-00188-x
Autori:
Arkadii Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek
Pubblicato in:
Journal of Computer-Aided Molecular Design, Numero Aug 12, 2019, Pagina/e -, ISSN 0920-654X
Editore:
Kluwer Academic Publishers
DOI:
10.1007/s10822-019-00215-x
Autori:
Laurianne David, Josep Arús-Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Jan M. Kriegl, Bernd Beck, Hongming Chen
Pubblicato in:
Frontiers in Pharmacology, Numero 10, 2019, ISSN 1663-9812
Editore:
Frontiers Media S.A.
DOI:
10.3389/fphar.2019.01303
Autori:
Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Pubblicato in:
Journal of Cheminformatics, Numero 11/1, 2019, Pagina/e 3-13, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.1186/s13321-019-0393-0
Autori:
Thomas Blaschke, Filip Miljković, Jürgen Bajorath
Pubblicato in:
ACS Omega, Numero 4/4, 2019, Pagina/e 6883-6890, ISSN 2470-1343
Editore:
ACS
DOI:
10.1021/acsomega.9b00492
Autori:
Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen
Pubblicato in:
Journal of Cheminformatics, Numero 11/1, 2019, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.1186/s13321-019-0397-9
Autori:
Raquel Rodríguez-Pérez, Jürgen Bajorath
Pubblicato in:
Journal of Medicinal Chemistry, Numero September 12, 2019, 2019, Pagina/e NA, ISSN 0022-2623
Editore:
American Chemical Society
DOI:
10.1021/acs.jmedchem.9b01101
Autori:
Thakkar, Amol; Kogej, Thierry; Reymond, Jean-Louis; Engkvist, Ola; Bjerrum, Esben Jannik
Pubblicato in:
Chemical Science, Numero 3, 2020, Pagina/e 154–168, ISSN 2041-6539
Editore:
Royal Society of Chemistry
DOI:
10.1039/c9sc04944d
Autori:
M. Withnall, E. Lindelöf, O. Engkvist, H. Chen
Pubblicato in:
Journal of Cheminformatics, Numero 12/1, 2020, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.1186/s13321-019-0407-y
Autori:
Gisbert Schneider
Pubblicato in:
Nature Reviews Drug Discovery, Numero 17/2, 2018, Pagina/e 97-113, ISSN 1474-1776
Editore:
Nature Publishing Group
DOI:
10.1038/nrd.2017.232
Autori:
Pavel Karpov, Guillaume Godin, Igor V. Tetko
Pubblicato in:
Journal of Cheminformatics, Numero 12/1, 2020, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.1186/s13321-020-00423-w
Autori:
Raquel Rodríguez-Pérez; Filip Miljković; Jürgen Bajorath
Pubblicato in:
Journal of Cheminfomatics, Numero 3, 2020, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.5281/zenodo.3759400
Autori:
Lin, Arkadii; Baskin, Igor I.; Marcou, Gilles; Horvath, Dragos; Beck, Bernd; Varnek, Alexandre
Pubblicato in:
Molecular Informatics, Numero 1, 2020, ISSN 1868-1743
Editore:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.5281/zenodo.3757811
Autori:
Javed Iqbal; Martin Vogt; Jürgen Bajorath
Pubblicato in:
Journal of Cheminformatics, Numero 2, 2020, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.5281/zenodo.3759410
Autori:
Igor V. Tetko, Ola Engkvist, Uwe Koch, Jean-Louis Reymond, Hongming Chen
Pubblicato in:
Molecular Informatics, Numero 35/11-12, 2016, Pagina/e 615-621, ISSN 1868-1743
Editore:
Wiley - VCH Verlag GmbH & CO. KGaA
DOI:
10.1002/minf.201600073
Autori:
Eric March-Vila, Luca Pinzi, Noé Sturm, Annachiara Tinivella, Ola Engkvist, Hongming Chen, Giulio Rastelli
Pubblicato in:
Frontiers in Pharmacology, Numero 8, 2017, ISSN 1663-9812
Editore:
Frontiers Media S.A.
DOI:
10.3389/fphar.2017.00298
Autori:
Igor V Tetko, Ola Engkvist, Hongming Chen
Pubblicato in:
Future Medicinal Chemistry, Numero 8/15, 2016, Pagina/e 1801-1806, ISSN 1756-8919
Editore:
Future Science Ltd.
DOI:
10.4155/fmc-2016-0163
Autori:
Raquel Rodríguez-Pérez, Martin Vogt, Jürgen Bajorath
Pubblicato in:
Journal of Chemical Information and Modeling, Numero 57/4, 2017, Pagina/e 710-716, ISSN 1549-9596
Editore:
American Chemical Society
DOI:
10.1021/acs.jcim.7b00088
Autori:
Marcus Olivecrona, Thomas Blaschke, Ola Engkvist, Hongming Chen
Pubblicato in:
Journal of Cheminformatics, Numero 9/1, 2017, Pagina/e 48-59, ISSN 1758-2946
Editore:
Chemistry Central
DOI:
10.1186/s13321-017-0235-x
Autori:
Michael Withnall, Hongming Chen, Igor V. Tetko
Pubblicato in:
ChemMedChem, Numero 13, 2017, Pagina/e 599-606, ISSN 1860-7179
Editore:
Wiley - V C H Verlag GmbbH & Co.
DOI:
10.1002/cmdc.201700303
Autori:
Dipan Ghosh, Igor Tetko, Bert Klebl, Peter Nussbaumer, Uwe Koch
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 764-770, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_71
Autori:
Amol Thakkar, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 721-724, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_64
Autori:
Igor V. Tetko, Pavel Karpov, Eric Bruno, Talia B. Kimber, Guillaume Godin
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 831-835, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_79
Autori:
Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 747-751, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_68
Autori:
Pavel Karpov, Guillaume Godin, Igor V. Tetko
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 817-830, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_78
Autori:
Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 752-757, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.1007/978-3-030-30493-5_69
Autori:
Engkvist, Ola; Arús-Pous, Josep; Bjerrum, Esben Jannik; Chen, Hongming
Pubblicato in:
Artificial Intelligence in Drug Discovery, Numero 1, 2020, Pagina/e -, ISBN 1788-015479
Editore:
Royal Society of Chemistry
DOI:
10.5281/zenodo.3628194
Autori:
Lin, Arkadii; Beck, Bernd; Horvath, Dragos; Varnek, Alexandre
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 839-341, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.5281/zenodo.3515029
Autori:
David, Laurianne; Walsh, Jarrod; Bajorath, Jürgen; Engkvist, Ola
Pubblicato in:
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, Numero 11731, 2019, Pagina/e 842-844, ISBN 978-3-030-30492-8
Editore:
Springer International Publishing
DOI:
10.5281/zenodo.3515025
Autori:
Thakkar, Amol; Selmi, Nidhai; Reymond, Jean-Louis; Engkvist, Ola; Bjerrum, Esben Jannik
Pubblicato in:
ChemRxiv, Numero 11, 2019, Pagina/e -
Editore:
American Chemical Society
DOI:
10.26434/chemrxiv.9938969.v1
Autori:
Kotsias, Panagiotis-Christos; Arús-Pous, Josep; Chen, Hongming; Engkvist, Ola; Tyrchan, Christian; Bjerrum, Esben Jannik
Pubblicato in:
Nature Machine Intelligence, Numero 126, 2019
Editore:
American Chemical Society
DOI:
10.26434/chemrxiv.9860906.v2
Autori:
Josep Arús-Pous Atanas Patronov Esben Jannik Bjerrum Christian Tyrchan Jean-Louis Reymond Hongming Chen Ola Engkvist
Pubblicato in:
ChemRxiv, Numero 1, 2020, Pagina/e 1, ISSN 2573-2293
Editore:
American Chemical Society
DOI:
10.26434/chemrxiv.11638383.v1
Autori:
Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
Pubblicato in:
ChemRxiv, Numero 1, 2020, Pagina/e 1, ISSN 2573-2293
Editore:
ACS
DOI:
10.26434/chemrxiv.12058026.v2
Autori:
Arkadii Lin
Pubblicato in:
PhD thesis, 2019
Editore:
University of Strasbourg
Autori:
Raquel Rodríguez Pérez
Pubblicato in:
PhD thesis, 2020
Editore:
Mathematisch-Naturwissenschaftliche Fakultät, University of Bonn
Autori:
Xuejin Zhang
Pubblicato in:
PhD thesis, 2019
Editore:
ETHZ
È in corso la ricerca di dati su OpenAIRE...
Si è verificato un errore durante la ricerca dei dati su OpenAIRE
Nessun risultato disponibile