Quantitative structure-activity relationships in minor tranquilizers, benzodiazepinooxazole derivatives.

Structure-radical scavenging activity relationships of hydroxytoluene derivatives

Research works proposed that radical scavenging activity of flavonoids is due to ring B, andthe remaining part of the molecule can be disregarded. Thus the objective of this work is toobserve whether hydroxytoluenes account the radical scavenging activity of flavonoid and toestablish structural requirements for their activity (as they showed appreciable activity) andelucidate a comprehensive me...

a density function theory based quantitative structure activity relationships study of thiazoline derivatives as anticancer agents

the quantitative structure–activity relationship of a series of novel thiazoline derivatives with anticancer activity has been studied by using the density functional theory by b3lyp/ 6-31g. descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. multiple linear regressions were employed to model the relationships between molecular descriptors and biolog...

History of Quantitative Structure-Activity Relationships

Nonlinear Prediction of Quantitative Structure-Activity Relationships

Predicting the log of the partition coefficient P is a long-standing benchmark problem in Quantitative Structure-Activity Relationships (QSAR). In this paper we show that a relatively simple molecular representation (using 14 variables) can be combined with leading edge machine learning algorithms to predict logP on new compounds more accurately than existing benchmark algorithms which use comp...

Mereology of Quantitative Structure-Activity Relationships Models

In continuing with the research program initiated by Llored and Harré of exploring the part/whole (mereological) discourses of chemistry, we analyse Quantitative Structure-Activity Relationships (QSAR) studies, which are widespread approaches for modeling substances’ properties. The study is carried out by analyzing a particular QSAR model, and it is found that different mereologies are needed:...