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Discovery & Synthesis Chemputer: An intelligent universal system for automated chemical synthesis and discovery across different hardware and scales

Award Number: UH3TR004136
ORGANIZATION: NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES
OPDIV: NIH
AWARD CLASS: COOPERATIVE AGREEMENT
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 06/01/2022
PERIOD OF PERFORMANCE END DATE: 04/30/2027

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Discovery & Synthesis Chemputer: An intelligent universal system for automated chemical synthesis and discovery across different hardware and scales - Project Summary In this collaborative project we will develop a system for the automation and execution of chemical reactions across a range of hardware and scales for the synthesis of known and unknown molecules. This work will leverage the last 6 years of progress in our laboratory on the Chemputer (a programmable chemical synthesis robot) and the principle of Chemputation (the concept that a chemical synthesis expressed in a type of chemical code can be run on any compatible hardware reliably). Three specific aims are proposed: 1. To develop the chemical programming language standard that will run the synthesis protocols; 2. Development of modular plug and play hardware for chemical synthesis including interfaces to 3rd party systems; 3. Creation of a reaction screening system for chemical synthesis and discovery. These aims will be developed over the five-year period in a highly integrated and collaborative working modus operandi with NCATS. During years 1-2 we will work on all three Specific Aims by developing specifications, implementation plans, prototypes, test integration concepts, and this will be followed by, in years 3-5, cycles of deployment, integration, and testing at NCATS. By developing an operational programming language for chemical synthesis that can specify the requirements for the reactions precisely, we will ensure that programmable chemistry, like computation, can become universal on compatible hardware. The programming language we will develop is based on our chemical description language, χDL (1.0), which is open source. We will introduce more powerful functions e.g., for loops and if when conditions so that χDL (2.0) will be equivalent to a functional computer programming language, but rather than being used for computation, χDL (2.0) will be for chemical operations. This upgrade in functionality is important since the language will become more portable and universal. This is because the language will not be dependent upon external languages not suitable for chemistry automation. This system will be validated at Glasgow and NCATS using a range of well-known reactions covering the span of organic chemistry and will involve several case studies demonstrating how newly discovered chemistry can be encoded. We will also explore a range of synthesis scales and new approaches to liquid-liquid and solid-liquid extraction systems using state of the art membrane technologies for purification and library development. The system will be used to optimise existing chemical reactions and targets as well as explore for new targets using a machine learning system. A modular analytics software system-bridge will include NMR, IR, MS, and HPLC to provide real-time feedback. The project outcomes will be the identification, design, synthesis, and validation of new chemical entities as starting points for drug development of novel targets, and the expansion of chemical space available for drug screening. The project will have a lead at NCATS and Glasgow, and the teams will be jointly coordinated with a management team that will be meeting formally every month, with frequent weekly and bi-weekly meetings, and quarterly reviews. A steering committee will review progress and give advice to the teams.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2026 ( Subtotal = $816,092 )
2026	2026	UNIVERSITY OF GLASGOW COURT	DIRECTORATE FINANCE OFFICE (TAY HOUSE)	GLASGOW				GBR	National Center for Advancing Translational Sciences	000	5	4/27/2026	NON-COMPETING CONTINUATION	$816,092
														Subtotal = $816,092

Issue Date FY: 2025 ( Subtotal = $855,677 )
2025	2025	UNIVERSITY OF GLASGOW COURT	DIRECTORATE FINANCE OFFICE (TAY HOUSE)	GLASGOW				GBR	National Center for Advancing Translational Sciences	000	4	5/10/2025	NON-COMPETING CONTINUATION	$855,677
														Subtotal = $855,677

Issue Date FY: 2024 ( Subtotal = $884,501 )
2024	2024	UNIVERSITY OF GLASGOW COURT	DIRECTORATE FINANCE OFFICE (TAY HOUSE)	GLASGOW				GBR	National Center for Advancing Translational Sciences	000	3	7/5/2024	EXTENSION WITH OR WITHOUT FUNDS	$884,501
														Subtotal = $884,501

Grand Total All Awards = $2,556,270

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Discovery & Synthesis Chemputer: An intelligent universal system for automated chemical synthesis and discovery across different hardware and scales

Award Number: UH3TR004136

ORGANIZATION: NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES

OPDIV: NIH

AWARD CLASS: COOPERATIVE AGREEMENT

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 06/01/2022

PERIOD OF PERFORMANCE END DATE: 04/30/2027

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