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SD‐modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors
Abstract
WHIM descriptors are 3‐dimensional molecular indices that represent different sources of chemical information. WHIM descriptors contain information about the whole 3D‐molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calculated from (x, y, z)‐coordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules in a unitary conceptual framework. A set of 40 simple heterogeneous compounds is used to show the main characteristics, some properties and the modelling power of WHIM descriptors by using simple scatter plots of the descriptors, Principal Component Analysis and predictions of simple physicochemical properties.
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Cited by
Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics
Hong, H., Xie, Q., Ge, W., Qian, F., Fang, H., Shi, L., Su, Z., Perkins, R., & Tong, W. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci800038f · Cited by 317
Mamy, L., Patureau, D., Barriuso, E., Bedos, C., Bessac, F., Louchart, X., Martin-laurent, F., Miege, C., & Benoit, P. (2015) · Critical Reviews in Environmental Science and Technology · doi:10.1080/10643389.2014.955627 · Cited by 177
Metadata
- Authors
- Todeschini, R., & Gramatica, P.
- Venue
- Quantitative Structure-Activity Relationships
- Publisher
- Wiley
- Published
- 1997-01
- Volume
- 16
- Issue
- 2
- Pages
- 113-119
- ISSN
- 0931-8771 (ISSN-L)
- 1521-3838
- OpenAlex
- W1995379006
- Cited by
- 164
- References
- 0
- FWCI
- 11.65
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: SD‐modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors. https://app.cochat.ai/papers/10.1002/qsar.19970160203
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- Todeschini, R., & Gramatica, P. (1997). SD‐modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors. Quantitative Structure-Activity Relationships. https://doi.org/10.1002/qsar.19970160203
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