Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential

Autor:	A.P. Toropova, A.A. Toropov, A. Roncaglioni, E. Benfenati
Rok vydání:	2022
Předmět:	Drug Discovery Molecular Medicine Quantitative Structure-Activity Relationship Bioengineering General Medicine Adsorption Coloring Agents Azo Compounds Monte Carlo Method Software
Zdroj:	SAR and QSAR in environmental research. 33(8)
ISSN:	1029-046X
Popis:	Azo dyes are broadly used in different industries through their chemical stability and ease of synthesis. However, these dyes are usually identified as critical environmental pollutants. Hence, a mathematical model for the adsorption affinity of azo dyes can be applied for solving tasks of medicine and ecology. Quantitative structure-property relationships for the adsorption affinity of azo dyes to a substrate (DAF, kJ/mol) were established using the Monte Carlo method by generating optimal SMILES-based descriptors. The index of ideality of correlation (
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27f1227e9c3894f1ab74e620f8649372 https://pubmed.ncbi.nlm.nih.gov/35924764 Zobrazit plný text záznamu