Special Issue "Computer-Aided Drug Discovery and Treatment".

This document is a special issue of the International Journal of Molecular Sciences focusing on Computer-Aided Drug Discovery and Treatment (CADDT). CADDT is a multidisciplinary approach that combines bioinformatics, chemoinformatics, structural biology, and artificial intelligence (AI) to facilitate drug development and optimize treatment strategies. The use of virtual screening allows researchers to computationally evaluate potential drug candidates, reducing the need for time-consuming and resource-intensive synthesis and testing. CADDT also incorporates structural biology and molecular dynamics simulations to understand how drugs interact with target proteins. Chemoinformatics plays a critical role in analyzing chemical data and predicting chemical properties. Artificial intelligence and machine learning enhance CADDT by analyzing vast datasets and predicting drug discovery and treatment outcomes. CADDT can optimize the pharmacokinetics and pharmacodynamics of drugs, leading to more effective and personalized treatments. The approach also considers ethical considerations and challenges, such as data reliability, privacy, transparency, and responsible AI use in healthcare. Overall, CADDT has transformed the approach to drug development and shows potential for further improvement with emerging technologies. [Extracted from the article]