Fellowship project title: Visualization-enabled navigation through a colossal chemical space
The goal: Advanced visualization of chemical spaces streamlines the analysis of molecular datasets by reducing the information to human perception level. The eScience Fellowship will facilitate a broader use of the new visualization tool among the researchers who are interested in new methods for the visualization of the chemical spaces of molecules.
The why: A graphical representation of the chemical space that is covered by a group of molecules contain valuable information for various subdomains of chemistry. We very recently developed a new software tool that enables users to effectively visualize the chemical space of their molecular datasets. In addition to being easy-to-use, free and open source, the new tool distinguishes itself from available chemical space visualization tools by being both a Python library and the first chemical space visualization tool that applies the tailored similarity method.