6D-QSAR for predicting biological activity of human aldose reductase inhibitors using quasar receptor surface modeling.

ABSTRACT: The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for designing novel compounds. In the present work, we studied inhibitors of human aldose reductase (AR) to generate multi-dimensional QSAR models using 3D- and 6D-QSAR methods. For this purpose, Pentacle and Quasar's programs were used to produce the QSAR models using corresponding dissociation constant (K_d) values. By inspecting the performance metrics of the generated models, we achieved similar results with comparable internal validation statistics. However, considering the externally validated values, 6D-QSAR models provide sign

SUBMITTER: Sokouti B 

PROVIDER: S-EPMC10286388 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature