COMPUTER BASED SEARCHES FOR CHEMICAL STRUCTURES

基于计算机的化学结构搜索

• 批准号: 2300014
• 负责人: CARLTON SOBERS
• 金额: $ 9.82万
• 依托单位: HERNER AND COMPANY
• 依托单位国家: 美国
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-09-30 至 1996-09-29
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/2300014
• 关键词: abstracting; chemical information system; chemical structure; drug classification; information retrieval; nomenclature

The main responsibility of the Contractor is to support the needs of DTP for substructure, full structure and data item searches. Bibliographic searches are also performed utilizing various data bases such as NLM/MEDLARS, CAS ONLINE, DIALOG, etc. The Contractor will also generate systematic nomenclature for selected compounds. The substructure search task is the most significant project activity. Substructure searching supports the full range of DS&CB drug development activities: acquisition of novel compounds; selection of existing (file) compounds for screening; structure-activity correlation studies; grants/contract analysis; searching for analogs of candidate compounds; identifying candidates for radiosensitizer and radioprotector screening; searching for derivatives/analogs of compounds for resyntheses; developing statistics for acquisition and biological activity data; generating data for investigator's requests; developing data for special reports. Full structure searching primarily supports the DS&CB acquisition of chemicals. The data item searches are used to retrieve a wide variety of nonstructural data items such as inventory, confidentiality code, CAS Registry Numbers, declassification history, shipping history, acquisition code, etc. Substructure, full structure and bibliographic searches also support the Biological Evaluation Committees for Cancer and AIDS, the National Cooperative Drug Discovery groups, the National Products Committee and other DTP working groups. Searches for the Natural Products Committee may address BIOSIS, AGRICOLA, MEDLINE, or AIDSLINE. These searches, by genus or specie, are for information on the anticancer effects, HIV effects, other viral effects, microbial effects and biochemical effects for fractions, mixtures or pure chemicals derived from plant or marine products. About 85% of the queries processed use the DTP database, Drug Information System (DIS). The remaining queries address other data bases such as CAS ONLINE, DIALOG, NLM/MEDLARS.

承包商的主要职责是支持 DTP 的需求 用于子结构、完整结构和数据项搜索。 书目 还利用各种数据库进行搜索，例如 NLM/MEDLARS、CAS ONLINE、DIALOG 等。承包商还将生成 选定化合物的系统命名法。 子结构搜索任务是最重要的项目活动。 子结构搜索支持全系列 DS&CB 药物开发 活动：获取新化合物；选择现有（文件） 用于筛选的化合物；结构-活性相关性研究； 赠款/合同分析；寻找候选化合物的类似物； 确定放射增敏剂和放射防护剂筛选的候选者； 寻找化合物的衍生物/类似物进行再合成； 开发采集数据和生物活性数据的统计数据； 根据调查员的要求生成数据；开发特殊数据 报告。 全结构搜索主要支持DS&CB 收购化学品。 数据项搜索用于检索 各种非结构性数据项，例如库存、 保密代码、CAS 登记号、解密历史记录、 运输历史、采购代码等 子结构、完整结构 和书目检索也支持生物学评价 癌症和艾滋病委员会、国家药物发现合作组织 组、国家产品委员会和其他 DTP 工作组。 对天然产物委员会的搜索可能涉及 BIOSIS， AGRICOLA、MEDLINE 或 AIDSLINE。 这些搜索按属或种进行 有关抗癌作用、艾滋病毒作用、其他病毒作用的信息 分数的影响、微生物影响和生化影响， 从植物或海产品中提取的混合物或纯化学品。 大约 85% 处理的查询使用 DTP 数据库 Drug 信息系统（DIS）。 其余查询处理其他数据 CAS ONLINE、DIALOG、NLM/MEDLARS 等基地。