Full Description
This book offers a comprehensive overview of cutting-edge computational strategies in drug discovery, with a focus on in silico approaches that accelerate the identification and optimization of therapeutic candidates. Readers will find detailed insights into molecular docking, molecular dynamics simulations, and structure-based drug design, alongside predictive models for toxicity, pharmacokinetics (ADMET), and enzyme inhibition. By combining theoretical foundations with practical applications, the volume highlights how artificial intelligence and computational chemistry are reshaping modern pharmaceutical research and enabling the development of safer, more effective drugs.
Contents
1. Molecular dynamics and prediction of oral toxicity in Alzheimer's disease.- 2. In silico prediction of ADMET parameters, mechanisms of elaboration and performance of computational tools.- 3. Predicting Aloe Vera herb drug interactions.- 4. Enzymes as targets for infectious disease control.- 5. A computational analysis of new strategies against type 2 diabetes mellitus.
