EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning

Author:

Gryn’ova Ganna1ORCID,Bereau Tristan2ORCID,Müller Carolin3ORCID,Friederich Pascal45ORCID,Wade Rebecca C.678ORCID,Nunes-Alves Ariane9,Soares Thereza A.1011ORCID,Merz Kenneth12

Affiliation:

1. School of Chemistry, University of Birmingham, Birmingham B15 2TT, United Kingdom

2. Institute for Theoretical Physics, Heidelberg University, Heidelberg 69120, Germany

3. Computer-Chemistry-Center, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, Erlangen 91052, Germany

4. Institute of Theoretical Informatics, Karlsruhe Institute of Technology, Kaiserstr. 12, Karlsruhe 76131, Germany

5. Institute of Nanotechnology, Karlsruhe Institute of Technology, Kaiserstr. 12, Karlsruhe 76131, Germany

6. Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Schloss-Wolfsbrunnenweg 35, Heidelberg 69118, Germany

7. Center for Molecular Biology of Heidelberg University (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Im Neuenheimer Feld 329, Heidelberg 69120, Germany

8. Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Im Neuenheimer Feld 205, Heidelberg 69120, Germany

9. Institute of Chemistry, Technische Universität Berlin, Berlin 10623, Germany

10. Department of Chemistry, FFCLRP, University of São Paulo, Ribeirão Preto 14040-901, Brazil

11. Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, Oslo 0315, Norway

12. Department of Chemistry, Michigan State University, Michigan 48824, United States

Funder

Deutsche Forschungsgemeinschaft

Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico

Centros de Pesquisa, Inova??o e Difus?o, Funda??o Amaz?nia Paraense de Amparo ? Pesquisa

Klaus Tschira Stiftung

H2020 European Research Council

Publisher

American Chemical Society (ACS)

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