Monday, May 12, 2025
5/12/2025
Digital representation of chemical mixtures to aid drug discovery and formulation - PROJECT SUMMARY Collaborative Drug Discovery, Inc. (CDD) proposes to develop a suite of software modules to enable scientists to unambiguously represent chemical mixtures in standard machine-readable formats, filling an urgent and widely-recognized need. Chemicals are typically formulated as mixtures. Recording and communicating infor- mation about chemical mixtures is essential for scientists and support staff in the pharmaceutical industry, in academia, in non-profit research organizations, in government, at specialty chemical vendors, and at commer- cial manufacturers to: • discover, develop, formulate, manufacture and regulate drugs; • manage reagent inventories; comply with laboratory safety requirements; inform first responders; • describe and reproduce biomedical experiments; and • assess and disseminate information about toxicity risks of chemical reagents and consumer products. A working committee of the International Union of Pure and Applied Chemistry (IUPAC) is close to for- malizing “Mixtures InChI” (or MInChI), which will extend the International Chemical Identifier (InChI) to be- come the first standard to encompass mixtures. MInChI will effectively index mixtures in the same way that InChI indexes individual compounds. In Phase 1 CDD developed the data structures and software necessary to enable adoption and utilization of MInChI and create the first general-purpose system for recording information about chemical mixtures that is computable and interoperable. In Phase 2 CDD will continue to develop a sophisticated automated transla- tion tool that will accurately convert legacy catalogs of chemical mixtures from plaintext descriptions or ad hoc formats so that they are properly represented in a machine readable format that can in turn be easily rendered into MInChI identifiers. The broad vision is to help industry to overcome the barriers to adoption so that ma- chine readable mixture descriptions can quickly deliver benefits for drug discovery, chemical safety, and toxi- cology.
HHS’ Tracking Accountability in Government Grants System (TAGGS) website provides access to detailed descriptions of grants, loans, aggregated direct payments and other types of financial assistance awarded by the HHS Operating Divisions (OPDIVs) and the Office of the Secretary Staff Divisions (STAFFDIVs).