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The Blue Obelisk—Interoperability in Chemical Informatics
Open accessAbstract
The Blue Obelisk Movement (http://www.blueobelisk.org/) is the name used by a diverse Internet group promoting reusable chemistry via open source software development, consistent and complimentary chemoinformatics research, open data, and open standards. We outline recent examples of cooperation in the Blue Obelisk group: a shared dictionary of algorithms and implementations in chemoinformatics algorithms drawing from our various software projects; a shared repository of chemoinformatics data including elemental properties, atomic radii, isotopes, atom typing rules, and so forth; and Web services for the platform-independent use of chemoinformatics programs.
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Cited by
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Zoete, V., Cuendet, M. A., Grosdidier, A., & Michielin, O. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21816 · Cited by 2,370
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, M., Tkatchenko, A., Müller, K.-R., & von Lilienfeld, O. A. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.058301 · Cited by 2,312
SwissDock, a protein-small molecule docking web service based on EADock DSS
Grosdidier, A., Zoete, V., & Michielin, O. (2011) · Nucleic Acids Research · doi:10.1093/nar/gkr366 · Cited by 1,950
Hansen, K., Biegler, F., Ramakrishnan, R., Pronobis, W., von Lilienfeld, O. A., Müller, K.-R., & Tkatchenko, A. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5b00831 · Cited by 815
Virtual screening of inorganic materials synthesis parameters with deep learning
Kim, E., Huang, K., Jegelka, S., & Olivetti, E. (2017) · npj Computational Materials · doi:10.1038/s41524-017-0055-6 · Cited by 190
Robust scoring functions for protein-ligand interactions with quantum chemical charge models.
Wang, J.-C., Lin, J.-H., Chen, C.-M., Perryman, A. L., & Olson, A. J. (2011) · Journal of Chemical Information and Modeling · doi:10.1021/ci200220v · Cited by 54
Open data and algorithms for open science in AI-driven molecular informatics
Brinkhaus, H. O., Rajan, K., Schaub, J., Zielesny, A., & Steinbeck, C. (2023) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2023.102542 · Cited by 29
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Metadata
- Authors
- Guha, R., Howard, M. T., Hutchison, G. R., Murray-Rust, P., Rzepa, H., Steinbeck, C., Wegner, J., & Willighagen, E. L.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-02-22
- Volume
- 46
- Issue
- 3
- Pages
- 991-998
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W2049961577
- Cited by
- 389
- References
- 0
- FWCI
- 80.29
- Type
- journal article
- Language
- en
- Open access
- hybrid
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
