New Insights to Understand the CoMFA Analysis within the Density Functional Theory Framework

The Three-Dimensional Quantitative Structure-Activity Relationship (3D QSAR) models now have a wide range of applications; however, new methodologies are required due to the complexity in understanding their results. This research presents generalized version quantum similarity field and chemical reactivity descriptors within density functional theory framework. By taking reference compounds, this methodology can be used understand biological activity molecular set. In sense, allows study CoMFA reactivity. It is feasible investigate steric electrostatic effects on local substitutions using method. They were considering that how these could when receptor known or unknown.