Modelling mutagenicity using properties calculated by computational chemistry was written by Livingstone, D. J.;Greenwood, R.;Rees, R.;Smith, M. D.. And the article was included in SAR and QSAR in Environmental Research in 2002.Name: 5-Methylisoxazole This article mentions the following:
The recent advances in combinatorial chem. and high throughput screening technologies have led to an explosion in the numbers of possible therapeutic candidates being produced at the early stages of drug discovery. This rapid increase in the number of chems. to be classified results in a greater need for alternative methods for the prediction of toxicity. Most QSAR models for mutagenicity have been constructed for congeneric series. The prediction requirements of the pharmaceutical industry, however, cover quite diverse chem. structures. This paper reports a study of mutagenicity data for a diverse set of 90 compounds Good discriminant models have been built for this data set using properties calculated by the techniques of computational chem. Jack-knifed (leave one out) predictions for these models are of the order of 85%. In the experiment, the researchers used many compounds, for example, 5-Methylisoxazole (cas: 5765-44-6Name: 5-Methylisoxazole).
5-Methylisoxazole (cas: 5765-44-6) belongs to isoxazole derivatives. Isoxazoles present in various natural products and synthetic compounds of biological importance like antibacterial, antagonists, antiinflammatory, analgesics, and also show the applications in functional materials. Isoxazole can be synthesised via a variety of methods. Examples include via the reaction of hydroxylamine with 1,3-diketones or derivatives of propiolic acid.Name: 5-Methylisoxazole
Referemce:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem