Digital representation of chemical mixtures to aid drug discovery and formulation

PROJECT SUMMARY Collaborative Drug DiscoveryIncCDDproposes to develop a suite of software modules to enable scientists to unambiguously represent chemical mixtures in standard machine readable formatsfilling an urgent and widely recognized needChemicals are typically formulated as mixturesRecording and communicating information about chemical mixtures is essential for scientists and support staff in the pharmaceutical industryin academiain non profit research organizationsin governmentat specialty chemical vendorsand at commercial manufacturers todiscoverdevelopformulatemanufacture and regulate drugsmanage reagent inventoriescomply with laboratory safety requirementsinform first respondersdescribe and reproduce biomedical experimentsandassess and disseminate information about toxicity risks of chemical reagents and consumer productsA working committee of the International Union of Pure and Applied ChemistryIUPACis close to formalizingMixtures InChIor MInChIwhich will extend the International Chemical IdentifierInChIto become the first standard to encompass mixturesMInChI will effectively index mixtures in the same way that InChI indexes individual compoundsCDD will first develop 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 interoperableThe most innovative part of the project and the bulk of the effort will be to develop a sophisticated automated translation 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 identifiersThe broad vision is to help industry to overcome the barriers to adoption so that MInChI can quickly deliver benefits for drug discoverychemical safetyand toxicology PROJECT NARRATIVE The proposed project will create novel computational tools that will help researchers to efficiently and accurately document the composition of chemical mixtures in a format that computers can easily interpretprocessand exchangeThis innovative capability will help to accelerate the discovery and development of novel and improved drugs against a wide range of diseasesIt will also help to advance our understanding of the toxicology of mixtureswhich often differs from the toxicology of individual componentsand improve laboratory safety both in industry and in educational settings!