ChemDataBase 2: An enhanced chemical database management system for virtual screening

Proceedings - 5th Annual ChinaGrid Conference, ChinaGrid 2010

Volumn , Issue , 2010, Pages 74-79

  Li, Lifen ^a   Zhang, Ruisheng ^a   Chen, Jiuqiang ^a   Zhang, Ying ^a   Li, Lian ^a   Zhao, Zhili ^a  

^a LANZHOU UNIVERSITY   (China)

Author keywords

Chemical database management; CSGrid; Hibernate; New drug R D; Virtual screening

Indexed keywords

BASIC FUNCTIONS; CHEMICAL DATA; CHEMICAL DATABASE; CSGRID; DATA ANALYSIS SOFTWARES; DATA PERSISTENCE; DRUG RESEARCH; HIBERNATE; VIRTUAL SCREENING;

COMPUTATIONAL CHEMISTRY; DATA REDUCTION; MANAGEMENT INFORMATION SYSTEMS;

DATABASE SYSTEMS;

EID: 77958199148     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1109/ChinaGrid.2010.46     Document Type: Conference Paper

References (23)

1. Kaixian Chen, Hualiang Jiang. Computer Assisted Drug Design- Principle, Method and Application [M]. Shanghai Science and Technology Press, 2000.
2. Shen J H, Xu X Y, Cheng F, et al. Virtual screening on natural products for discovering active compounds and target clues.Curr Med Chem, 2003, 10: 2327-2342.
3. Oprea T I, Matter H Abagyan R, Totrov M. High-throughput docking for lead generation. Curr Opin Chem Biol, 2001, 5: 375-382.
4. Tudor I Oprea, Hans Matter, Integrating virtual screening in lead discovery. Curr Opin Chem Biol, 2004, 8: 349-358.
5. Foster, I., Kesselman, C., Tuecke, S., "The Anatomy of the Grid: Enabling Scalable Virtual Organization", International Journal of Supercomputer Applications, Vol. 15(3), 2001, pp.200-222. (Pubitemid 33099013)
6. R, [Online]. http://www.r-project.org/.
7. Andreas Kukol, Garrett M. Morris, Marguerita Lim-Wilby. Molecular Modeling of Proteins. Humana Press.2008.
8. Huarong Sui, Ruisheng Zhang, Kai Pan, Liangying Luo, Shilin Chen, ChemDataBase - A Database Management System for Facilitating Data Management in Computational Chemistry, 2008 International Multisymposiums on Computer and Computational Sciences, 2008, pp.190- 193.
9. Trail: JDBC (TM) Database Access.http://java.sun.com/docs/books/tutorial/ jdbc/index.html.
10. CSGrid, [Online]. Available: http://grid.hust.edu.cn/.
11. Hibernate, [Online]. Available: https://www.hibernate.org/.
12. EJB, [Online].http://java.sun.com/products/ejb/.
13. Apache Derby, [Online]. Available:http://db.apache.org/derby/.
14. MySQL, [Online]. Available:. http://www.mysql.com/.
15. Foster, I. & Kesselman, C. (Eds) 1999 The Grid: Blueprint for a New Computing Infrastructure. San Francisco, CA: Morgan Kaufmann.structural molecular biology.
16. WebLogic, [Online].Available: http://www.oracle.com/appserver/weblogic/ enterprise-edition.html.
17. Deepak Alur, John Crupi, Dan Malks. Core J2EE Patterns: Best Practices and Design Strategies, Second Edition, Machinery Industry Press, 2005.
18. Liu Guangyuan, Nan Kai, A Data Management Tool for Drug Virtual Screening, e-Science Technology & Application, 2009.
19. VMD, [Online]. Available:http://www.ks.uiuc.edu/Research/vmd/.
20. C Steinbeck, Y Han, S Kuhn, O Horlacher, E Luttman, and E Willighagen, "The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics, " J Chem Inf Comput Sci, 2003, Vol.43, No.2, pp.493-500.
21. C Steinbeck, C Hoppe, S Kuhn, M Floris, R Guha, and EL Willighagen, "Recent developments of the chemistry development kit (CDK) - an open-source Java library for chemo- and bioinformatics, " Curr Pharm Des, 2006, Vol.12, No.17, pp.2111-20.
22. SYBYL, [Online].Available:http://www.tripos.com/index.php?family=modules, SimplePage, , &page=comp-informatics&s=0.
23. VMD, [Online]. Available:http://www.ks.uiuc.edu/Research/vmd/.