Quantitative Structure-Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective.

ABSTRACT: The preclinical drug discovery stage often requires a large amount of costly and time-consuming experiments using huge sets of chemical compounds. In the last few decades, this process has undergone significant improvements by the introduction of quantitative structure-activity relationship (QSAR) modelling that uses a certain percentage of experimental data to predict the biological activity/property of compounds with similar structural skeleton and/or containing a particular functional group(s). The use of machine learning tools along with it has made life even easier for pharmaceutical researchers. Here, we discuss the toxicity of certain sets of bioactive compounds towards Pimephales promelas and Tetrahymena pyriformis in terms of the global conceptual density functional

SUBMITTER: Pal R 

PROVIDER: S-EPMC9695291 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature