Bioconcentration modelling of alcohol ethoxylates by quantitative structure activity relationship approach: a first look

Quantitative Structure Activity Relationship Analysis of Coumarins as Free Radical Scavengers by Genetic Function Algorithm

The antioxidant properties of coumarin derivatives using the 2,2ˈ -diphenyl-1- picrylhydrazyl (DPPH) radical scavenging assay were investigated by the application of Quantitative Structure Activity Relationship (QSAR) studies. The molecular structures were optimized and submitted for the generation of quantum chemical and molecular descriptors. Genetic Function Algorithm (GFA) was employed in m...

Quantitative structure-activity relationship of some pesticides.

Herbicides (benzodiazepinediones), insecticides (dioxatricyclododecenes) and larvicides (N-oxalyl derivatives of tebufenozide) have been quantitatively investigated to explore the relationship between the molecular structure and their biological activity using molecular operating environment (MOE) software. The study provides good predictive models, cross-validated by leave-out-one method (Loo)...

Quantitative structure activity relationship study of inhibitory activities of 5-lipoxygenase and design new compounds by different chemometrics methods

A quantitative structure-activity relationship (QSAR) study was conducted for the prediction of inhibitory activity of 1-phenyl[2H]-tetrahydro-triazine-3-one analogues as inhibitors of 5-Lipoxygenase. The inhibitory activities of the 1-phenyl[2H]-tetrahydro-triazine-3-one analogues modeled as a function of molecular structures using chemometrics methods such as multiple linear regression (MLR) ...

Alcohol Ethoxylates proposed draft factsheet

Poisson Parameters of Antimicrobial Activity: A Quantitative Structure-Activity Approach

A contingency of observed antimicrobial activities measured for several compounds vs. a series of bacteria was analyzed. A factor analysis revealed the existence of a certain probability distribution function of the antimicrobial activity. A quantitative structure-activity relationship analysis for the overall antimicrobial ability was conducted using the population statistics associated with i...