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QSAR Modeling Based on Interatomic Interaction Spectra

QSAR Modeling Based on Interatomic Interaction Spectra Pharmaceutical Chemistry Journal Vol. 34, No. 12, 2000 1 1 1 A. N. Razdol’skii, S. V. Trepalin, and O. A. Raevskii Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 34, No. 12, pp. 26 – 29, December, 2000. Original article submitted February 14, 2000. In our last two papers, we outlined an original method meso-tetra(phenyl)porphin. In this case, we used the proce- for describing the structure of organic compounds by means dure for comparison (alignment) of spatial structures of interatomic interaction spectra [1, 2]. In this paper, we provided for in the HyperChemChemPlus program. From present examples of successful modeling of structure—activ- the conformation sets, using the least-squares method we se- ity relations for three different types of biological activity. lected the structures whose cartesian coordinates differed the Anti-HIV (human immunodeficiency virus, Type 1) least from the corresponding coordinates of the base mole- activity of porphyrin derivatives cules. For the selected structures, we calculated 1759 We selected a file of compounds for which reliable ex- descriptors, including seven integrated descriptors (the mo- perimental data are known on tests of anti-HIV-1 activity [3]. lecular weight, the dipole moment, the solvent accessible As the activity parameter, we used log(1EC ), where EC surface, the http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Pharmaceutical Chemistry Journal Springer Journals

QSAR Modeling Based on Interatomic Interaction Spectra

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References (6)

Publisher
Springer Journals
Copyright
Copyright © 2000 by Plenum Publishing Corporation
Subject
Pharmacy; Pharmacology/Toxicology; Organic Chemistry; Pharmacy
ISSN
0091-150X
eISSN
1573-9031
DOI
10.1023/A:1010451718272
Publisher site
See Article on Publisher Site

Abstract

Pharmaceutical Chemistry Journal Vol. 34, No. 12, 2000 1 1 1 A. N. Razdol’skii, S. V. Trepalin, and O. A. Raevskii Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 34, No. 12, pp. 26 – 29, December, 2000. Original article submitted February 14, 2000. In our last two papers, we outlined an original method meso-tetra(phenyl)porphin. In this case, we used the proce- for describing the structure of organic compounds by means dure for comparison (alignment) of spatial structures of interatomic interaction spectra [1, 2]. In this paper, we provided for in the HyperChemChemPlus program. From present examples of successful modeling of structure—activ- the conformation sets, using the least-squares method we se- ity relations for three different types of biological activity. lected the structures whose cartesian coordinates differed the Anti-HIV (human immunodeficiency virus, Type 1) least from the corresponding coordinates of the base mole- activity of porphyrin derivatives cules. For the selected structures, we calculated 1759 We selected a file of compounds for which reliable ex- descriptors, including seven integrated descriptors (the mo- perimental data are known on tests of anti-HIV-1 activity [3]. lecular weight, the dipole moment, the solvent accessible As the activity parameter, we used log(1EC ), where EC surface, the

Journal

Pharmaceutical Chemistry Journal – Springer Journals

Published: Oct 8, 2004

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