Accelerating Drug Discovery with HyperLab: An Easy-to-Use AI-Driven Platform

Abstract

HyperLab, developed by HITS, is a web-based, AI-driven drug discovery platform designed to increase research efficiency for experimental drug discovery researchers. The platform features an intuitive user interface and experience (UI/UX), enabling researchers without specialized expertise in AI or computational methods to readily generate essential discovery outcomes. By employing a Structure-Based Drug Discovery (SBDD) methodology, HyperLab streamlines the complete discovery workflow. Its core functionalities include the prediction of ligand-protein structures and binding activities (Hyper Binding, Covalent Hyper Binding), protein structure-based molecular optimization (Hyper Design), structure-activity-relationship (SAR) analysis, screening of extensive chemical libraries ranging from one million to seven trillion compounds (Hyper Screening and Hyper Screening X), prediction of ADMET properties (Hyper ADME/T), and an AI-driven assistant designed to boost researcher productivity and efficiency. In benchmark evaluations, Hyper Binding demonstrated 77% accuracy for binding pose prediction on the PoseBuster v2 benchmark, surpassing conventional docking techniques and closely approaching the 84% accuracy of AlphaFold3, while offering a considerable advantage in computational speed. Furthermore, for binding affinity prediction, HyperBinding showed superior performance over both deep learning and physics-based docking models on two distinct FEP datasets, achieving Pearson correlation coefficients of 0.70 and 0.53, respectively. For experimental validation, an internal study utilized Hyper Screening to identify top-ranked compounds without without any post-analysis or visual inspection by human experts. The screening process was completed in 24 hours. Through experimental validation of top-ranked compounds, five compounds with IC50 values ranging from 70 to 600 nM were identified. Hyper Design was employed to generate novel derivatives with improved predicted binding scores and structural novelty. Of five synthesized compounds, in vitro assays confirmed that three demonstrated over 75% inhibition at a 1 {micro}M concentration, with IC50 values in the 200 to 400 nM range. Notably, one compound exhibited activity comparable or superior to the reference compound. HyperLab is therefore positioned to substantially lower the barriers of time, cost, and specialized expertise inherent in modern drug discovery initiatives.