Application of computational chemistry methods to the prediction of the chemical reactivity and bioactive properties of certain organic compounds

Abstract

The objective of the present work is performed a theoretical aproachs to study two sets of fluorizoline and imidazole derivatives using Gaussian process. In this work, we perform a relationship between molecular reactivity descriptors and corrosion inhibition using DFT method. In silico pharmacokinetic, ADME and molecular docking properties used to predict the efficacy of potential drug and guide the discovery of new potential analogs.