Quantitative structure–activity relationship studies of HIV-1 integrase inhibition. 1. GETAWAY descriptors

The GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) approach has been applied to the study of the HIV-1 integrase inhibition of 172 compounds that belong to 11 different chemistry families. A model able to describe more than 68.5% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of the five different approaches, including the use of Randić Molecular Profiles, Geometrical, RDF, 3D-MORSE and WHIM descriptors was able to explain more than 62.4% of the variance in the mentioned property with the same number of variables in the equation. Finally, after extracting five compounds considered by us as outliers the model was able to describe more than 72.5% of the variance in the experimental activity.

Graphical abstractThe GETAWAY descriptors have been applied to the study of the HIV-1 integrase inhibition. A model able to describe more than 72.5% of the variance in the experimental activity was developed. In contrast, none of the five different approaches was able to explain more than 62.4% of the variance in the mentioned property.Figure optionsDownload full-size imageDownload as PowerPoint slide