Shuttle Pharmaceuticals To Acquire Molecule.ai, Expanding into AI-Driven Drug Discovery And Development

Shuttle Pharmaceuticals Holdings, Inc., a discovery and development-stage specialty pharmaceutical company, has signed a non-binding letter of intent (LOI) with Molecule.ai, an artificial intelligence-driven drug discovery company founded by AI scientist Dr. ZT Zhang, PhD. The collaboration marks Shuttle Pharma’s strategic move into AI-powered pharmaceutical innovation through the potential acquisition of Molecule.ai and its cutting-edge computational platform designed to accelerate therapeutic development.

Molecule.ai’s platform utilizes advanced machine learning models, including large language models (LLMs), to improve accuracy and efficiency in molecule evaluation. Its suite of tools enables large-scale prediction of chemical and biological properties, precise drug-target interaction modeling, and an “Agentic AI Mode” an autonomous system capable of performing multi-step drug discovery tasks such as compound screening and optimization. These capabilities significantly reduce manual workloads, streamline development timelines, and enhance success rates in identifying viable drug candidates.

“Our vision is to empower scientists with the most advanced AI-driven tools to push the boundaries of drug discovery,” said Dr. ZT Zhang, Founder and CEO of Molecule.ai. “With Molecule.ai, we are not just accelerating the process – we are fundamentally changing what’s possible in the search for new therapies.”

Under the terms of the LOI, Shuttle Pharmaceuticals intends to acquire all rights and interests in Molecule.ai, assuming its liabilities upon closing. Following the acquisition, Molecule.ai will continue to evolve its AI model to enhance drug-target interaction functionality and refine its Agentic AI mode for automated drug discovery workflows. Additionally, Molecule.ai will help recruit top-tier AI professionals to expand Shuttle’s R&D capabilities, reinforcing the company’s vision to integrate artificial intelligence into next-generation pharmaceutical research and development.