An Open-Source Reproducible Workflow for Pocket-Oriented Virtual Screening and ADME-Integrated Chemoinformatics: A Multi-Target Flavivirus Case Study (opens in new tab)

Zika virus (ZIKV), yellow fever virus (YFV), West Nile virus (WNV), Usutu virus (USUV), and Saint Louis encephalitis virus (SLEV) remain major public health concerns, yet broad-spectrum antiviral options are limited. Here, we present an open-source, reproducible software workflow for pocket-oriented virtual screening and ADME-integrated chemoinformatics, designed to support standardized multi-target compound prioritization. As a case study, the workflow was applied to structural and nonstruct...