The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
New molecular descriptors for 2D and 3D structures. Theory
Abstract
New theoretical molecular indices are defined. They contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calcualted from the (x, y, z) co‐ordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules, molecular fragments, macromolecules and molecular conformations in a unitary conceptual framework. Their interpretability is quite evident and is defined by the same mathematical properties as the algorithm used for their calculation. Examples on the total surface area, toxicity of PCDD and PCDF and reaction rate of catalysed reactions show a high modelling power of these indices.
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Citations
Cites
Hermann, R. B. (1972) · The Journal of Physical Chemistry · doi:10.1021/j100663a023 · Cited by 700
Cited by
Sivakumar, P. M., Prabhakar, P. K., & Doble, M. (2011) · Medicinal Chemistry Research · doi:10.1007/s00044-010-9342-1 · Cited by 144
Metadata
- Authors
- Todeschini, R., Lasagni, M., & Marengo, E.
- Venue
- Journal of Chemometrics
- Publisher
- Wiley
- Published
- 1994-07
- Volume
- 8
- Issue
- 4
- Pages
- 263-272
- ISSN
- 0886-9383 (ISSN-L)
- 1099-128X
- OpenAlex
- W2152629484
- Cited by
- 302
- References
- 1
- FWCI
- 7.66
- Type
- journal article
- Language
- en
- Open access
- closed
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- Todeschini, R., Lasagni, M., & Marengo, E. (1994). New molecular descriptors for 2D and 3D structures. Theory. Journal of Chemometrics. https://doi.org/10.1002/cem.1180080405
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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.
