Drug Designing: Open Access
Open Access

Abstract

Computational Approaches in Drug Discovery: From Virtual Screening to Lead Optimization

Mariana Oliveira Gomes*

Computational approaches have become integral to modern drug discovery, providing a cost-effective, time-saving, and precise strategy for identifying and optimizing potential drug candidates. These methodologies leverage the power of computer simulations and molecular modeling to predict the behavior of chemical compounds in biological systems before they are synthesized or tested in the lab. From virtual screening of vast chemical libraries to structure-based lead optimization, computational tools bridge the gap between theoretical chemistry and practical pharmacology. They enable the selection of promising drug candidates, reduce attrition rates, and streamline the pipeline from initial discovery to clinical trials.

Published Date: 2025-03-04; Received Date: 2025-02-03