COMPUTER-AIDED DRUG DESIGN MINICORE FACILITY PROJECT

该项目的主要目标，由马克C。尼克劳斯，负责人，计算机辅助药物设计迷你核心设施，是使开放的NCI数据库中的信息可用于帮助药物开发，无论是在内部和公开。 使用来自NCI发育治疗学项目（DTP）的数据和我们增强DTP数据集的其他信息。 对数据进行了高级处理，并实现了强大的搜索和显示功能。NCI化学结构数据库是一个大约50万个结构的集合，在过去45年中，NCI在筛选抗癌（最近还抗艾滋病）活性化合物的过程中以计算机可读形式积累。 对于通常60%的这些分子，样品可用于，例如，在分析中测试。 这些样本收集是LMCh的许多计算机辅助药物开发项目中使用的宝贵资源。 大约一半的数据库由与样本供应商签订的保密协议覆盖，而另一半（开放式NCI数据库）则可公开访问，计算机结构由DTP作为公共领域数据提供。我们对开放式NCI数据库进行了各种分析，以帮助更好地了解其特征，并将其与计算机辅助药物设计和化学信息科学中使用的其他大型数据库相比较。 各种聚类方法被应用到它阐明其多样性，并与其他数据库的结果进行比较。 内部重复率以及相互重叠的计算为整个数据库，包括开放NCI数据库。开放式NCI数据库被转换成各种格式，适合进一步处理，包括3D药效团搜索。 我们还在化学信息工具包CACTVS的基础上，为开放式NCI数据库提供了一个强大的公共搜索工具。 仅使用一个网络浏览器，用户就可以搜索600多个标准的约250，000个结构。 我们已经大大增强了原始的DTP文件与许多额外的数据字段，无论是计算，预测或超链接的信息。 这些数据也以可直接下载的格式提供。 实现了到几个附加服务的链接以进行进一步处理。 一个简单的3D药效团的能力正在实施。 目前和未来的合作旨在提供更多的数据，并可能提供结构集。 URL是http://cactus.nci.nih.gov。

The principal objective of this project, headed by Dr. Marc C. Nicklaus, Head, Computer-Aided Drug Design MiniCore Facility, is to make the information in the Open NCI Database available for aiding in drug development, both in-house and publicly. Both the data from NCI's Developmental Therapeutics Program (DTP) and additional information with which we have augmented the DTP datasets are used. Advanced processing is applied to the data, and powerful searching and display capabilities are being implemented. The NCI chemical structural database is a collection about half a million structures, accumulated in computer-readable form during the past 45 years in the course of NCI's screening of compounds for anti-cancer (and recently also anti-AIDS) activity. For typically 60% of these molecules, samples are available for, e.g., testing in assays. This sample collection is a valuable resource used in many of the LMCh's computer-aided drug development projects. Approximately half of the database is covered by confidentiality agreements with the samples' suppliers, whereas the other half (the Open NCI Database) is openly accessible, with the computer structures being made available by DTP as public domain data. We have subjected the Open NCI Database to various analyses that help to better understand its characteristics and put it in perspective of other large databases used in computer-aided drug design and chemical information sciences. Various clustering methods are being applied to it to elucidate its diversity, and the results are compared with those for other databases. Internal duplication rates as well as mutual overlaps are calculated for the entire set of databases including the Open NCI Database. The Open NCI Database is converted into various formats, suitable for further processing including 3D pharmacophore searching. We are also implementing a powerful public search tool for the Open NCI Database with a web interface based on the chemical information toolkit CACTVS. Using just a web browser, the user will be able to search about 250,000 structures for more than 600 criteria. We have greatly augmented the original DTP files with numerous additional data fields, be it calculated, predicted or hyperlinked information. These data are also made available in directly downloadable format. Links to several additional services for further processing are implemented. A simple 3D pharmacophore capability is being implemented. Current and future collaborations are intended to provide additional data and possibly structure sets. The URL is http://cactus.nci.nih.gov.