A Robot Chemist Builds Molecules Drop by Drop ✎ express

Original: "onepot CORE -- an enumerated chemical space to streamline drug discovery, enabled by automated small molecule synthesis and AI"
arXiv:2601.12603 · 2026-01-18 · arXiv non-exclusive · independent analysis · 2 min
The onepot CORE platform accelerates drug discovery by automating molecular synthesis.

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Making a new drug is like assembling a complex construction set, where each piece is a molecule and the instructions are written in an unfamiliar language. Chemists spend years finding the right combinations, but the slowest step isn't coming up with the idea: it's making it happen in a test tube. Synthesizing a molecule can take weeks, and any mistake sends the whole process back to square one.

The onepot CORE platform changes the game. At its heart is a library of 3.4 billion molecules, each one already thought through in detail: which building blocks to use, what reaction to run, and how to purify the result. A robotic lab mixes reagents with pinpoint accuracy, while an AI chemist named Phil watches over every step. He chooses the synthesis path, operates the instruments, and analyzes the outcome.

Phil isn't just a program: he's a real lab assistant: he plans the experiment, carries it out with robotic hands, and draws conclusions.

Seven tried-and-tested reactions, familiar to any medicinal chemist, serve as the foundation for building molecules. The automated system handles liquid dosing, purification, and confirms product purity — down to nuclear magnetic resonance spectra, which used to be recorded manually. In trials, the platform synthesized DPP4 inhibitors — compounds already used in diabetes medications. The results matched expectations.

This approach compresses the path from idea to finished compound from months to days. Chemists get not just a database but a working pipeline: order a molecule, and before long it's in a test tube. For pharma, that means faster drug discovery; for science, it means testing hypotheses quicker than ever before.

The onepot CORE library contains more molecules than there are stars in our Milky Way galaxy (about 200–400 billion).

An automated lab with an AI chemist evokes the drug factory from Neal Stephenson's novel 'The Diamond Age', where nanomachines assemble substances on demand.

Scientists
William Lawrence Bragg
Concepts
ai drug discovery drug discovery chemical composition molecule robot PCR