Cheminformatics
Cheminformatics
Understanding when or why computational methods do not work, and why there might be fundamental limitations to computational approaches is as important for advancing the field as the development of new concepts and methods. Therefore, contributions reporting negative data and/or showing why computational methods fail are also encouraged. Through this approach the Cheminformatics Gateway aims to improve reproducibility, credit researchers for all their outputs, and disseminate valuable research which may struggle to find a ‘home’ via traditional publication venues.
Further details and background information are provided in the Editorial introducing the Cheminformatics Gateway.
Joint Python and Cheminformatics Call for Papers
We are inviting article contributions to the Cheminformatics Gateway and Python collection. We’re welcoming any submissions around Python software related to cheminformatics, big data analysis and artificial intelligence. This is a great opportunity to get credit for the software you’re producing and bring further visibility and impact to your work by having it featured as part of the Cheminformatics Gateway and the Python collection.
If you are interested in contributing or have any questions, please get in contact with any of our Gateway advisors or email research@f1000.com.
We welcome all types of publications related to machine learning, including but not limited to: benchmarking studies, novel deep learning architectures, reinforcement learning, active machine learning, transfer learning, generative models, explainable AI, and uncertainty quantification.
We welcome all types of publications related to metabolomics, including but not limited to: databases, mass spectrometry analysis, automated structure elucidation, biomarker discovery, spatiotemporal analysis, ecological niches, pharmacognosy, and biodiversity.
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José L. Medina-Franco
Universidad Nacional Autónoma de México, Mexico -
Jürgen Bajorath
University of Bonn, Germany -
Patrick Walters
Relay Therapeutics, USA -
Martin Vogt
University of Bonn, Germany -
Jeremy Frey
University of Southampton, UK -
Johannes Kirchmair
University of Vienna, Austria -
Maria Sorokina
Friedrich-Schiller University Jena, Germany -
Antony Williams
U.S. Environmental Protection Agency, USA -
Daniel Reker
Duke University, USA -
Karina Martinez-Mayorga
Universidad Nacional Autónoma de México, Mexico -
Eli Fernández-de Gortari
International Iberian Nanotechnology Laboratory, Portugal -
Kjell Jorner
University of Toronto, Canada & Chalmers University of Technology, Sweden