By means of the so-called optimization of correlation weights of local invariants (OCWLI) in labeled hydrogen-filled graphs (LHFGs) models of toxicity for 33 aldehydes were constructed. The toxicity endpoint was Tetrahymena pyriformis, a protozoan. The training set included 16 chemicals and the test set 17. As local invariants of the LHFGs we considered extended connectivity values of various orders and nearest neighboring codes (NNC). The best model of toxicity was obtained using the NNC.
- Aldehydes toxicity
- Nearest neighboring codes
- Optimization of correlation weights of local invariants in labeled hydrogen-filled graphs
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics