EvaluationMaster:\nA GUI Tool for Structure-Based Virtual\nScreening Evaluation Analysis and Decision-Making Support

Structure-based\nvirtual screening (SBVS) plays an indispensable\nrole in the early phases of drug discovery, utilizing computational\ndocking techniques to predict interactions between molecules and biological\ntargets. During the SBVS process, selecting appropriate target structures\nand screening algorithms is crucial, as these choices significantly\nshape the outcomes. Typically, such selections require researchers\nto be proficient with multiple algorithms and familiar with evaluation\nand analysis processes, complicating their tasks. These algorithms’\nlack of graphical user interfaces (GUIs) further complicates it. To\naddress these challenges, we introduced EvaluationMaster, the first\nGUI tool designed specifically to streamline and standardize the evaluation\nand decision-making processes in SBVS. It supports four docking algorithms’\nevaluation under multiple target structures and offers a comprehensive\nplatform that manages the entire workflowincluding the downloading\nof molecules, construction of decoy datasets, prediction of protein\npockets, batch docking, and extensive data analysis. By automating\ncomplex evaluation tasks and providing clear visualizations of analysis\nresults, EvaluationMaster significantly reduces the learning curve\nfor researchers and boosts the efficiency of evaluations, potentially\nimproving SBVS hit rates and accelerating the discovery and development\nof new therapeutic agents.