SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors
Тип публикации: Journal Article
Дата публикации: 1997-01-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 09318771, 15213838
Pharmacology
Краткое описание
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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Todeschini R., Gramatica P. SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors // Quantitative Structure-Activity Relationships. 1997. Vol. 16. No. 2. pp. 113-119.
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Todeschini R., Gramatica P. SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors // Quantitative Structure-Activity Relationships. 1997. Vol. 16. No. 2. pp. 113-119.
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TY - JOUR
DO - 10.1002/qsar.19970160203
UR - https://doi.org/10.1002/qsar.19970160203
TI - SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors
T2 - Quantitative Structure-Activity Relationships
AU - Todeschini, R
AU - Gramatica, Paola
PY - 1997
DA - 1997/01/01
PB - Wiley
SP - 113-119
IS - 2
VL - 16
SN - 0931-8771
SN - 1521-3838
ER -
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@article{1997_Todeschini,
author = {R Todeschini and Paola Gramatica},
title = {SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors},
journal = {Quantitative Structure-Activity Relationships},
year = {1997},
volume = {16},
publisher = {Wiley},
month = {jan},
url = {https://doi.org/10.1002/qsar.19970160203},
number = {2},
pages = {113--119},
doi = {10.1002/qsar.19970160203}
}
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MLA
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Todeschini, R., and Paola Gramatica. “SD-modelling and Prediction by WHIM Descriptors. Part 5. Theory Development and Chemical Meaning of WHIM Descriptors.” Quantitative Structure-Activity Relationships, vol. 16, no. 2, Jan. 1997, pp. 113-119. https://doi.org/10.1002/qsar.19970160203.
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