InDeepNet: A web platform for predicting functional binding sites in proteins using InDeep

Abstract

Predicting functional binding sites in proteins is crucial for understanding protein-protein interactions (PPIs) and identifying drug targets. While various computational approaches exist, many fail to assess PPI ligandability, which often involves conformational changes. We introduce InDeepNet, a web-based platform integrating InDeep, a deep-learning model for binding site prediction, with InDeepHolo, which evaluates a site's propensity to adopt a ligand-bound (holo) conformation. InDeepNet provides an intuitive interface for researchers to upload protein structures from in-house data, the Protein Data Bank (PDB), or AlphaFold, predicting potential binding sites for proteins or small molecules. Results are presented as interactive 3D visualizations via Mol*facilitating structural analysis. With InDeepHolo, the platform helps select conformations optimal for small-molecule binding, improving structure-based drug design. Accessible at https://indeep-net.gpu.pasteur.cloud/, InDeepNet removes the need for specialized coding skills or high-performance computing, making advanced predictive models widely available. By streamlining PPI target assessment and ligandability prediction, it assists research and supports therapeutic development targeting PPIs.