An interactive visualization tool for educational outreach in protein contact map overlap analysis

Abstract

Recent advancements in contact map-based protein three-dimensional (3D) structure prediction have been driven by the evolution of deep learning algorithms. However, the gap in accessible software tools for novices in this domain remains a significant challenge. This study introduces GoFold, a novel, standalone graphical user interface (GUI) designed for beginners to perform contact map overlap (CMO) problems for better template selection. Unlike existing tools that cater more to research needs or assume foundational knowledge, GoFold offers an intuitive, user-friendly platform with comprehensive tutorials. It stands out in its ability to visually represent the CMO problem, allowing users to input proteins in various formats and explore the CMO problem. The educational value of GoFold is demonstrated through benchmarking against the state-of-the-art contact map overlap method, map_align, using two datasets: PSICOV and CAMEO. GoFold exhibits superior performance in terms of TM-score and Z-score metrics across diverse qualities of contact maps and target difficulties. Notably, GoFold runs efficiently on personal computers without any third-party dependencies, thereby making it accessible to the general public for promoting citizen science. The tool is freely available for download for macOS, Linux, and Windows.1