EvaluationMaster: A GUI Tool for Structure-Based Virtual Screening Evaluation Analysis and Decision-Making Support.

Abstract

Structure-based virtual screening (SBVS) plays an indispensable role in the early phases of drug discovery, utilizing computational docking techniques to predict interactions between molecules and biological targets. During the SBVS process, selecting appropriate target structures and screening algorithms is crucial, as these choices significantly shape the outcomes. Typically, such selections require researchers to be proficient with multiple algorithms and familiar with evaluation and analysis processes, complicating their tasks. These algorithms' lack of graphical user interfaces (GUIs) further complicates it. To address these challenges, we introduced EvaluationMaster, the first GUI tool designed specifically to streamline and standardize the evaluation and decision-making processes in SBVS. It supports four docking algorithms' evaluation under multiple target structures and offers a comprehensive platform that manages the entire workflow─including the downloading of molecules, construction of decoy datasets, prediction of protein pockets, batch docking, and extensive data analysis. By automating complex evaluation tasks and providing clear visualizations of analysis results, EvaluationMaster significantly reduces the learning curve for researchers and boosts the efficiency of evaluations, potentially improving SBVS hit rates and accelerating the discovery and development of new therapeutic agents.