ASHA:A Chemical Sapce Navigator app for Dual–Target-Directed-Inhibitor design

Abstract

Motivation: Screening large libraries virtually can be impractical and computationally expensive, especially when designing dual inhibitors. This is because each target must be screened separately, which further increases the time and resources required. One solution to this problem is to explore the biologically relevant chemical space for both targets, as visualizing chemical spaces simplifies the analysis of molecular datasets and reduces information to the level of human perception. This approach has potential applications in chemical library design, high-throughput screening, diversity analysis, and outlier detection. To aid in dual-inhibitor design, we have developed a freely available online tool that allows for the visualization and navigation of the chemical space of two targets of interest. By comparing these spaces, overlapping chemical space can be identified, facilitating the development of dual inhibitors. Results: This programme gives the user the ability to explore the overlap chemical space, fragment and ring distribution, shape analysis and oral drug availability via lipinsiki rule of five of user-defined molecules of interest for dual inhibitor-design and dataset similarity check. This web-app requires only a 3D SDF file of inhibitors against a target of interest to be uploaded, after which the user need only click a button to see the results. Web-app can be access through: https://chemproj1-b0cgo4zrqd.streamlit.app/