The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Chemical Information in 3D Space
Abstract
Progress in recent decades in the representation of chemical structures is briefly outlined. A reasonable model of the three-dimensional structure of any organic compound can nowadays be generated. This opens the door to the study of the relationships between the 3D structure of organic molecules and physical, chemical, or biological properties. A code has been developed that allows the representation of the 3D structure of molecules by a fixed (constant) number of variables and thus is amenable to an analysis by statistical and pattern recognition methods or neural networks. Examples for the investigation of biological data and the simulation of infrared spectra are given. Further work on the relationships between structure and infrared spectra has shown that the 3D structure of an organic molecule can be derived from its infrared spectrum.
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Citations
Cites
Cramer, R. D., Patterson, D. E., & Bunce, J. D. (1988) · Journal of the American Chemical Society · doi:10.1021/ja00226a005 · Cited by 3,931
Cited by
PRODRG: a tool for high-throughput crystallography of protein–ligand complexes
Schüttelkopf, A. W., & van Aalten, D. M. F. (2004) · Acta Crystallographica Section D Biological Crystallography · doi:10.1107/s0907444904011679 · Cited by 4,804
Jain, A. N. (2007) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-007-9114-2 · Cited by 587
Deriving the 3D structure of organic molecules from their infrared spectra
Hemmer, M. C., Steinhauer, V., & Gasteiger, J. (1999) · Vibrational Spectroscopy · doi:10.1016/s0924-2031(99)00014-4 · Cited by 310
Self-citationAutomated Building of Organometallic Complexes from 3D Fragments
Foscato, M., Venkatraman, V., Occhipinti, G., Alsberg, B. K., & Jensen, V. R. (2014) · Journal of Chemical Information and Modeling · doi:10.1021/ci5003153 · Cited by 35
Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design
Foscato, M., Houghton, B. J., Occhipinti, G., Deeth, R. J., & Jensen, V. R. (2015) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.5b00424 · Cited by 21
Metadata
- Authors
- Gasteiger, J., Sadowski, J., Schuur, J., Selzer, P., Steinhauer, L., & Steinhauer, V.
- Venue
- Journal of Chemical Information and Computer Sciences
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 36
- Issue
- 5
- Pages
- 1030-1037
- ISSN
- 0095-2338 (ISSN-L)
- OpenAlex
- W2949801754
- Cited by
- 196
- References
- 1
- FWCI
- 5.67
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Chemical Information in 3D Space. https://app.cochat.ai/papers/10.1021/ci960343+
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- Gasteiger, J., Sadowski, J., Schuur, J., Selzer, P., Steinhauer, L., & Steinhauer, V. (1996). Chemical Information in 3D Space. Journal of Chemical Information and Computer Sciences. https://doi.org/10.1021/ci960343%2B
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
