3D perspective into MIA ‐QSAR: A case for anti‐HCV agents

This study reports an attempt to incorporate conformational information in MIA ‐QSAR to become it a three‐dimensional method. The geometry optimization and alignment steps to generate 2D‐image projections from 3D‐chemical structures was successful, but the QSAR model obtained traditionally was better. Because image superposition of the flexible structures does not allo w a perfectly aligned perspective of the congeneric moieties, it follows that connectivity of atoms, as well as atomic properties, are still more encoding molecular descriptors in MIA‐QSAR than conformational fingerprints. AbstractQuantitative Structure ‐Activity Relationship (QSAR) is a molecular modeling technique widely used in the discovery of novel drugs. Currently, there are many approaches for performing such analysis, which are commonly classified from 1D‐6D. 2D and 3D techniques are amongst the most exploited ones. Multivariate Image A nalysis applied to QSAR (MIA‐QSAR) is an example of 2D methodology that has presented a satisfactory performance in the generation of effective prediction models for biological/physicochemical properties. However, once this is a 2D method, conformational information is not explicitly considered, d espite the well‐known role of such type of information in explaining the biochemical behavior. Thus, the importance of conformation is undeniable, but the requirement of this information for QSAR analysis still needs to be studied. Therefore, this work aimed t...
Source: Chemical Biology and Drug Design - Category: Biology Authors: Tags: Special Issue Article Source Type: research