Since 1991, the field of drug discovery has used the Quantitative Structure-Activity-Relationship (QSAR) approach in to optimize the drug leads [30].
To restate this goal using current terminology: we want to analyze the Quantitative Structure-Activity Relationship (QSAR) of the ligand with respect to this type of receptor.
Quantum chemical calculations using the Density Functional Theory (DFT) and the Quantitative Structure Activity Relationship (QSAR) approach were performed on n-DPOX derivatives to determine the relationship between molecular structure and their inhibition efficiencies.
The quantitative structure activity relationship (QSAR) model was built by using comparative molecular similarity indices analysis (CoMSIA) technique.
Here, we investigated the migration of keratinocytes caused by 100 flavonoids and examined their relationships using hologram quantitative structure-activity relationships.
As part of the CAESAR project [4] we addressed developmental toxicity, in collaboration with the US Environmental Protection Agency, using quantitative structure-activity relationship (QSAR) models.
In fact, most attempts have been centred in the prediction of highly active peptides using quantitative structure-activity relationships (QSAR) descriptors together with ANN [14], [15], [16], linear discriminant [17] or principal component analysis [18].
There was much discussion around when to identify an impurity and when to perform a toxicology assessment using Quantitative Structure-Activity Relationship ((Q SAR) method, e.g. whether to wait until the impurity is confirmed or decide it should be routinely done at certain phase of development.
We jointly used the three-dimensional quantitative structure-activity relationship/comparative molecular field analysis (3-D-QSAR/CoMFA) and molecular docking approach, in combination with biochemical analysis and site-directed mutagenesis studies.
Fuzzy adaptive least-squares (FALS), a pattern recognition method recently developed in our laboratory for correlating structure with activity rating, was used to generate quantitative structure-activity relationship (QSAR) models on the carcinogenicity of organic compounds of several chemical classes.
