QSAR models of quail dietary toxicity based on the graph of atomic orbitals

Andrey A. Toropov; Emilio Benfenati

doi:10.1016/j.bmcl.2005.12.085

QSAR models of quail dietary toxicity based on the graph of atomic orbitals

Andrey A. Toropov, Emilio Benfenati

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

Abstract

Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s¹, 2p ² and 3d¹⁰) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.

Original language	English
Pages (from-to)	1941-1943
Number of pages	3
Journal	Bioorganic and Medicinal Chemistry Letters
Volume	16
Issue number	7
DOIs	https://doi.org/10.1016/j.bmcl.2005.12.085
Publication status	Published - Apr 1 2006

Keywords

Flexible descriptor
Graph of atomic orbitals
QSAR
Quail dietary toxicity

ASJC Scopus subject areas

Biochemistry
Molecular Biology
Organic Chemistry
Drug Discovery
Pharmaceutical Science

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10.1016/j.bmcl.2005.12.085

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abstract = "Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p 2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.",

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AU - Toropov, Andrey A.

AU - Benfenati, Emilio

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N2 - Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p 2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.

AB - Graphs of atomic orbitals (GAOs) have been used to represent molecular structures. We describe rules to convert the labelled hydrogen-filled graphs (LHFGs) into GAOs. The GAO is one possible way of taking account of the structure of atoms (i.e., atomic orbitals, such as 1s1, 2p 2 and 3d10) for QSPR/QSAR analyses. Optimization of correlation weights of local invariants (OCWLI) of the LHFGs and the GAOs was used to obtain a method of quail dietary toxicity modelling. Statistical characteristics of the models based on the OCWLI of GAO are better than those based on the OCWLI of the LHFGs.

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QSAR models of quail dietary toxicity based on the graph of atomic orbitals

Abstract

Keywords

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