Quantitative Structure-Activity Relationships of Substituted Phenylureas on the Hill Inhibitory Activity

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:...

Quantitative Structure - Activity Relationships Study of Carbonic Anhydrase Inhibitors Using Logistic Regression Model

Binary Logistic Regression (BLR) has been developed as non-linear models to establish quantitative structure- activity relationships (QSAR) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. Using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basi...

Quantitative structure-activity relationships for the toxicity of substituted benzenes to Cyprinus carpio.

OBJECTIVE To measure the 96h-LC50 values of 32 substituted benzenes to the carp and to study the relationship between quantitative structure-activity and structural parameters of chemicals. METHODS The acute toxicity values of 32 substituted benzenes to the carp were determined in a semistatic test. The energy of the lowest unoccupied molecular orbital, and the highest occupied molecular orbi...