HerpDock: A GUI-based gateway to HSV-1 molecular docking insights

Herpes Simplex Virus 1 (HSV-1) is a member of the alpha-Herpesviridae family, with over 60 % of the global population being seropositive. HSV-1 can cause a range of symptoms, from mild discomfort to severe, life-threatening complications. The emergence of HSV-1-resistant strains and the diminishing effectiveness of current antiviral treatments highlight the urgent need for new antiviral drugs. Computational molecular docking studies can offer valuable insights for the development of novel antiviral compounds targeting HSV-1. To address this need, we have developed HerpDock, an open-source Graphical User Interface (GUI) program designed for molecular docking, high-throughput virtual screening, and absorption, distribution, metabolism, and elimination (ADME) studies. HerpDock stands out as a unique, user-friendly pipeline that extends beyond the capabilities of existing docking programs based on AutoDock Vina. It requires only the ligand name or structure from the user, as it already includes optimized structures of numerous HSV-1 viral proteins and relevant host proteins. With just a few clicks, HerpDock performs comprehensive docking studies, result analysis, and visualization, making it particularly valuable for Herpes researchers without a bioinformatics background. HerpDock is freely available at https://github.com/Sudhk24/Herpdock.