Unveiling novel drug-target couples: an empowered automated pipeline for enhanced virtual screening using AutoDock Vina.

ABSTRACT:

Motivation

Drug repurposing offers a cost-effective and time-efficient strategy for identifying new therapeutic uses for existing medications, capitalizing on their known safety profiles and pharmacokinetics. We present an automated virtual screening pipeline using AutoDock Vina, a molecular docking software that predicts how small molecules bind to protein targets. This pipeline enhances the speed and accuracy of drug candidate identification by automating and parallelizing the docking process.

Results

We developed and validated a fully automated virtual screening pipeline based on AutoDock Vina, enabling computational parallelization and random ligand positioning without relying on prior knowledge of biologically active protein domains. As a proof of concept, the pipeline

SUBMITTER: Bonomi S 

PROVIDER: S-EPMC12699991 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature