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. ? ?

Agency
National Institute of Health (NIH)
Institute
National Institute on Drug Abuse (NIDA)
Type
Research Project (R01)
Project #
7R01DA015417-02
Application #
7122916
Study Section
Special Emphasis Panel (ZRG1-MDCN-G (57))
Program Officer
Hillery, Paul
Project Start
2005-09-30
Project End
2008-08-31
Budget Start
2006-09-01
Budget End
2007-08-31
Support Year
2
Fiscal Year
2006
Total Cost
$239,243
Indirect Cost
Name
University of Pittsburgh
Department
Pharmacology
Type
Schools of Pharmacy
DUNS #
004514360
City
Pittsburgh
State
PA
Country
United States
Zip Code
15213
Liu, Haibin; Wang, Lirong; Su, Weiwei et al. (2014) Advances in recent patent and clinical trial drug development for Alzheimer's disease. Pharm Pat Anal 3:429-47
Ma, Chao; Lazo, John S; Xie, Xiang-Qun (2011) Compound acquisition and prioritization algorithm for constructing structurally diverse compound libraries. ACS Comb Sci 13:223-31
Zhang, Li; Xiao, Qing; Ma, Chao et al. (2009) Construction of a bicyclic beta-benzyloxy and beta-hydroxy amide library through a multicomponent cyclization reaction. J Comb Chem 11:640-4
Mao, Shuli; Probst, Donald; Werner, Stefan et al. (2008) Diverging Rh(I)-catalyzed carbocylization strategy to prepare a library of unique cyclic ethers. J Comb Chem 10:235-46
Xie, Xiang-Qun; Chen, Jian-Zhong (2008) Data mining a small molecule drug screening representative subset from NIH PubChem. J Chem Inf Model 48:465-75