A Public Cannabinoid Molecular Information Repository

描述(申请人提供)：大麻素(CB)，一类GPCR靶向分子，代表了一个重要的分子家族，具有很大的多样性。它们的用途不仅限于研究药物滥用，而且还用于设计用于癌症化疗、艾滋病、止痛、肌肉痉挛、青光眼、免疫抑制等的新药。科学家已经合成和生物检测了许多结构相似或不相似的拟大麻配体。已经发表了数千篇关于CB研究和临床试验的期刊文章。大麻素界正在形成自己的新科学研究流派。遗憾的是，由于传统的以纸质形式公布研究成果的方法，与CB配体相关的数据散布在档案期刊上。这使得寻找、关联和验证已报告的分子以及重复使用已报告的研究结果用于进一步研究变得非常困难。随着研究分子的科学家数量成倍增加，CB应用的规模呈指数级增长，这个问题预计在未来会更加严重。这项提议的目标是建立一个公共储存库，以结构化的电子格式包括大多数已公布的关于大麻类物质的数据。有了这样一个数据库，科学家将能够很容易地查询和检索他们所需的配基信息，并进一步将它们与公共或私人储存库中提供的其他相关数据联系起来。我们的目标不仅是通过收集和集成现有数据来创建存储库，而且还设计和实现了一个促进存储库未来增长的计算环境。从长远来看，大麻素界的研究人员应该自己存放数据，并在社区的集体努力下维护数据库。我们的目标还包括为数据库开发灵活、易于使用的查询界面，这对于鼓励社区科学家在他们的日常研究中采用该存储库至关重要。此外，我们计划将最新的数据交换技术XML整合到数据库中，使该数据库的内容更便于第三方计算环境使用，也更不受数据库技术未来变化的影响。最终，这一拟议的研究项目将通过开发一个工具和媒介，在科学界和其他领域之间交换信息和共享数据，从而作出重大贡献。

DESCRIPTION (provided by applicant): Cannabinoids (CB), a class of GPCR-targeted molecules, represent an important family of molecules with large diversity. Their uses are not limited to studying drug abuse but also to designing new drugs for cancer chemotherapy, AIDS, pain relief, muscle spasms, glaucoma, immune suppression, etc. Scientists have synthesized and bio-examined many structurally similar or dissimilar cannabimimetic ligands. Thousands of journal articles have been published regarding CB research and clinical trials. The cannabinoid community is forming its own genre of new scientific research. Unfortunately, due to the traditional method of publicizing research works in paper form, the data related to CB ligands are scattered in archival journals. This makes it very difficult to find, associate and validate reported molecules and reuse the reported research results for further studies. This problem is expected to be much more aggravating in the future as number of the scientists studying the molecules increases many-fold and the size of CB applications grows exponentially. The goal of this proposal is to develop a public repository that includes a majority of published data about cannabinoids in a structured, electronic format. By having such a database, scientists will be able to easily query and retrieve their needed ligand information and, furthermore, associate them with other related data available in public or private repositories. Our goal is not only to create the repository by collecting existing data and integrating them but also to design and implement a computational environment that facilitates the repository's future growth. In the long run, the researchers of the cannabinoid community should deposit the data by themselves and maintain the database in a collective community effort. Our goal also includes developing flexible, easy to use query interfaces for the database that are crucial to encouraging community scientists to adopt the repository for their daily study. In addition, we plan to incorporate the newest data exchange technology, XML, into the database so that the content of this database becomes more portable to third party computational environments and becomes more immune to future changes in database technology, as well. Ultimately, this proposed research project will make a significant contribution by developing a tool and a medium for information exchange and data sharing among the scientific community and beyond.