权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Digital representation of chemical mixtures to aid drug discovery and formulation

化学混合物的数字表示以帮助药物发现和配制

基本信息

批准号：
9902210
负责人：
BARRY A BUNIN
金额：
$ 74.87万
依托单位：
COLLABORATIVE DRUG DISCOVERY, INC.
依托单位国家：
美国
项目类别：
财政年份：
2019
资助国家：
美国
起止时间：
2019-12-19 至 2021-11-30
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/9902210
关键词：
Academia Adoption Ally Books Catalogs Chemical Structure Chemicals Chemistry Code Commercial Catalogs Computer software Computers Data Databases Development Disease Drug Formulations Drug Industry Elements English Language Equipment and supply inventories Goals Government Human Individual Industry Infrastructure Intelligence International Laboratories Manufacturer Name Methods Modeling Molecular Structure Names Pharmaceutical Preparations Pharmacologic Substance Phase Polymers Process Readability Reagent Research Research Personnel Risk Safety Scientist Services Shorthand Solvents Specific qualifier value Structure Supervision System Technology Text Time Toxic effect Toxicology Traction Translations Vendor Vision cofactor computerized tools consumer product cost data structure deep learning digital drug discovery experimental study first responder improved indexing innovation interoperability male medical specialties member natural language novel open source quality assurance structured data tool

项目摘要

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.

项目总结