The selection of compounds with a similar toxicological mode of action is a key problem in the study of chemical mixtures. In this paper, an approach for the selection of chemicals with similar mode of action, based on the analysis of structural similarities by means of QSAR and chemometric methods, is described. As a first step, a complete representation of chemical structures for examined chemicals (phenylureas and triazines) by different sets of molecular descriptors allows a preliminary exploration of similarity using multi-dimensional scaling (MDS). The use of genetic algorithm (GA) to select the most relevant molecular descriptors in modeling toxicity data makes it possible to develop predictive toxicity models. The final step is a similarity analysis, based again on MDS, using selected molecular descriptors, really relevant in describing the toxicological effect. © 2001 Elsevier Science Ltd.

Dimarzio, W., Galassi, S., Todeschini, R., & Consolaro, F. (2001). Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies. CHEMOSPHERE, 42(8), 873-883.

Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies

TODESCHINI, ROBERTO;
2001

Abstract

The selection of compounds with a similar toxicological mode of action is a key problem in the study of chemical mixtures. In this paper, an approach for the selection of chemicals with similar mode of action, based on the analysis of structural similarities by means of QSAR and chemometric methods, is described. As a first step, a complete representation of chemical structures for examined chemicals (phenylureas and triazines) by different sets of molecular descriptors allows a preliminary exploration of similarity using multi-dimensional scaling (MDS). The use of genetic algorithm (GA) to select the most relevant molecular descriptors in modeling toxicity data makes it possible to develop predictive toxicity models. The final step is a similarity analysis, based again on MDS, using selected molecular descriptors, really relevant in describing the toxicological effect. © 2001 Elsevier Science Ltd.
Si
Articolo in rivista - Articolo scientifico
Scientifica
WHIM descriptors,QSAR,toxicity
English
Dimarzio, W., Galassi, S., Todeschini, R., & Consolaro, F. (2001). Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies. CHEMOSPHERE, 42(8), 873-883.
Dimarzio, W; Galassi, S; Todeschini, R; Consolaro, F
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/4537
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