In silico approaches to drug design: Principles and methods

Experimental drug discovery and development methods are costly and time-consuming. Therefore, the pharmaceutical industry increasingly uses computer-aided drug design to expedite the process. These approaches enable scientists to focus on the most effective compounds, reducing synthetic and biological testing challenges. The methods presented in this book are structured around this theme, with the main objective being to propose new drug candidates using various in silico approaches, including QSAR modeling, assessment of pharmacokinetic properties and toxicity, determination of ligand-receptor complex stability, identification of ligand transport tunnels within therapeutic targets, evaluation of biological efficacy and proposed routes for synthesis.