THE IMPORTANCE OF IN SILICO ANALYSES IN THE DEVELOPMENT OF DRUG CANDIDATES, A NARRATIVE REVIEW

Abstract

In silico analyses have become indispensable tools in the modern process of drug discovery and development, enabling the rational evaluation of drug candidates prior to in vitro and in vivo experimental stages. The use of computational methods allows the prediction of physicochemical, pharmacokinetic, pharmacodynamic, and toxicological properties, contributing to the reduction of costs, time, and failure rates associated with traditional pharmaceutical development. This narrative review aims to discuss, in an integrated manner, the main types of in silico analyses applied to drug candidates, including virtual screening, molecular modeling, ADME/Tox prediction, drug-likeness assessment, drug–target interaction studies, and approaches based on artificial intelligence, highlighting their applications, advantages, limitations, and future perspectives in the context of therapeutic innovation.