Virtual screening based on structure for drug repositioning

Abstract

Drug repositioning, the process of identifying new uses for existing drugs, is gaining traction as a cost-effective and time-efficient strategy in drug development. Structure-based virtual screening, a computational method that predicts the interaction between a drug and a target based on their three-dimensional structures, plays a pivotal role in this endeavor. This paper explores the methodologies, challenges, and potential of structure-based virtual screening in drug repositioning. We discuss various computational models, databases, and algorithms used in this field, along with case studies that highlight successful repositioning efforts.