Making the Undruggable Druggable
From disordered to structured proteins, our AI–NMR platform accelerates hit discovery, lead optimization, and expands NMR structure determination beyond traditional limits
Technology advantages
NMR-AI Drug Screening
Fragment screening and incremental fragment growing to the hit-compound stage using ultra-fast photo-CIDNP NMR experiments, powered by our AI pipeline for ligand epitope and binding prediction, and diversity selection, deepHitExplorer.
Large Protein Structure with 4D NMR
Complete resonance assignment and NMR structure determination of proteins up to 30 kDa at normal concentrations and with standard isotopic labeling, enabled by our powerful 4D NMR technology and 4D-GraFID software.
Targeting Intrinsically Disordered Proteins
Efficient hit discovery and chemical shift assignment for intrinsically disordered protein targets, powered by our integrated NMR-AI technology.
AI|ffinity products
- 4D-GraFID Discover the 3D structure of new proteins with our leading NMR-AI tech that enhances the analysis of IDPs and pushes the size boundaries of NMR to proteins above 20 kDa.
- deepHitExplorer AI|ffinity accelerates hit discovery by combining ligand-observed NMR and other biophysical methods with cheminformatics and machine learning–driven scoring functions in its proprietary tool, deepHitEpitope.
- SaaS An intuitive web portal for interactive protein chemical shift assignment, NMR restraint editing, structure determination, and 3D structural ensemble generation.
- Other services At AI|ffinity, we create and fine-tune a suite of advanced computational tools designed to streamline complex processes such as protein-ligand structure prediction through homology modeling, docking pose analysis, etc.
- HT-REX Our consulting services provide advanced molecular simulation workflows for biomolecular systems, combining state-of-the-art sampling algorithms with rigorous statistical modeling of experimental restraints.
- deepScaffOpt Coming Soon Our deep-learning algorithm, deepScaffOpt, combines ligand- and protein-observed NMR data with other biophysical methods to deliver highly accurate inhibitor ranking. It was distinguished as the most precise ligand-based algorithm in the D3R Grand Challenge 2018.