Abstract
THE structure diagrams of chemical compounds are widely used in the communication of chemistry. They are also used in chemical information systems, mainly as keys for the retrieval of associated information1. However some chemical information systems hold property data as well as structure diagrams in machine-readable forms2–5. If structure-property relationships could be investigated easily within chemical information systems, then the usefulness of the systems would be considerably increased. Described below are some results which have been obtained during investigation of structure–property relationships using a combination of regression analysis and some techniques of chemical structure handling used in information systems.
This is a preview of subscription content, access via your institution
Access options
Subscribe to this journal
Receive 51 print issues and online access
$199.00 per year
only $3.90 per issue
Buy this article
- Purchase on Springer Link
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
Similar content being viewed by others
References
Lynch, M. F., Harrison, J. M., Town, W. G., and Ash, J. E., Computer Handling of Chemical Structure Information, (Macdonald, London, 1971).
Bond, V. B., Bowman, C. M., Lee, N. L., Petersen, D. R., and Reslock, M. H., J. chem. Docum., 11, 168 (1971).
Hyde, E., Lambourne, D. R., and McArdle, L. A., Abstracts of Papers, 163rd National Meeting of the ACS, Boston, April, 1972.
Jacobus, D. P., Davidson, D. E., Feldman, A. P., and Schafer, J. A., J. chem. Docum., 10, 135 (1970).
Meyer, E., Angew. Chem. Int. Edit., 4, 347 (1965).
Hammett, L. P., J. Am. chem., Soc., 59, 96 (1937).
Bruice, J. C., Kharasch, N., and Winzler, R. J., Archs Biochem. Biophys., 62, 305 (1956).
Free, S. M., jun., and Wilson, J. W., J. med. Chem., 7, 395 (1964).
Adamson, G. W., Lynch, M. F., and Town, W. G., J. chem. Soc. (C)., 3702 (1971).
Adamson, G. W., Lambourne, D. R., and Lynch, M. F., J. chem. Soc. Perk. Trans. (1)., 2428 (1972).
Substructure Search: Background Information and Questing Coding Instructions, (Chemical Abstracts Service, Columbus, Ohio, 1968).
Adamson, G. W., and Bush, J. A., Inform. Stor. Retr., 9, (in the press).
‘Statistical Analysis Mark II Applications Package’, International Computers Limited Technical Publication 4301 (London, 1971).
Bird, A. E., and Marshall, A. C., Biochem. Pharmac., 16, 2275 (1967).
Scholtan, W., Arzneimittel-Forsch., 13, 347 (1963).
Verloop, A., in Drug Design (edit. by Ariens) 133 (Academic, New York, 1972).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
ADAMSON, G., BUSH, J. Method for relating the structure and properties of chemical compounds. Nature 248, 406–407 (1974). https://doi.org/10.1038/248406a0
Received:
Issue Date:
DOI: https://doi.org/10.1038/248406a0
This article is cited by
-
Machine learning in materials informatics: recent applications and prospects
npj Computational Materials (2017)
Comments
By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.