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 |
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Pages (from-to) | 1941-1943 |
Number of pages | 3 |
Journal | Bioorganic and Medicinal Chemistry Letters |
Volume | 16 |
Issue number | 7 |
DOIs | |
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