AI|ffinity

AI|ffinity emerged in late 2021 as a spin-off from Masaryk University, with backing from the Central European Institute of Technology (CEITEC). The company was founded by Thomas Evangelidis, who serves as CEO and CSO and is the lead developer of its software products. AI|ffinity operates at the intersection of nuclear magnetic resonance (NMR), artificial intelligence (AI), and cheminformatics to address challenges in the pharmaceutical and biotechnology sectors. The firm has established an "NMR hub" in Brno and a "CADD hub" in Prague, Czech Republic, to streamline the early stages of drug discovery.

The company's business model is centered on providing specialized services and software solutions to biotech and pharmaceutical companies, as well as academic institutions. AI|ffinity's core offering is a comprehensive NMR-AI platform that supports the entire target-to-lead process in drug development. This platform aims to accelerate discovery timelines, improve success rates, and reduce costs by minimizing unnecessary experimentation. Revenue is generated through partnerships and providing access to their proprietary technologies.

AI|ffinity's service portfolio includes hit identification, lead optimization, and 4D NMR structure discovery. A key technology is the use of proprietary NMR experiments combined with AI and cheminformatics tools. For instance, they utilize 1D NMR screening data to enhance AI-driven drug design and employ a machine learning-based 4D NMR method to speed up 3D structure calculations. The company has developed specific software like deepHitMiner®, a deep learning tool that uses NMR data for virtual screening and hit generation, and 4D-GRAPHS®, which aids in structure determination from various NMR spectra. This allows them to screen approximately 1,500 compounds per day for binding to a wide range of proteins, including challenging ones like intrinsically disordered proteins (IDPs).

Keywords: drug discovery, biotechnology, nuclear magnetic resonance, cheminformatics, protein-ligand binding, lead optimization, hit identification, 4D-NMR, molecular design, protein engineering, deep learning, target-to-lead, structural biology, intrinsically disordered proteins, CADD, pharmaceutical services, drug design technology, biomolecular interactions, AI-driven drug design, biophysics