MD-based Shuttle Pharma signs LOI to acquire Molecule.AI
ROCKVILLE (ACCESS Newswire) — Gaithersburg-based Shuttle Pharmaceuticals Holdings signed a definitive letter of intent to acquire Molecule.ai, a platform built to teach AI how to reason like a scientist.
Under the terms of the agreement, Shuttle or one of its affiliates will acquire substantially all of Molecule’s assets and liabilities for $10 million, payable in a combination of cash and Shuttle common stock. The exact mix will be determined at Shuttle’s discretion and distributed over time, contingent upon the achievement of specific performance milestones.
Molecule.ai was founded by ZT Zhang, a machine learning researcher who believes drug discovery doesn’t need more models; it needs more intuition. His team has built a system that merges the logic of computation with the instinct of human science. It aims to not just predict outcomes, but to understand why they happen.
Molecule.ai offers Agentic AI Mode, a system that enables autonomous “agents” to perform comprehensive drug discovery workflows, from compound screening to optimization. Its Drug-Target Interaction Modeling module can simulate how novel compounds bind to proteins, reducing the time required for early-stage R&D by months.
Meanwhile, Molecule Property Prediction and Reasoning enables the AI to rank molecules by biological potential across massive chemical libraries, including those that have never been synthesized.
By acquiring Molecule.ai, Shuttle intends to not only expand its pipeline, but also build a platform that can generate pipelines.











