Grid enabled high throughput virtual screening against four different targets implicated in Malaria

Studies in Health Technology and Informatics

Volumn 126, Issue , 2007, Pages 47-54

  Salzemann, Jean ^a   Kasam, Vinod ^a,b   Jacq, Nicolas ^a   Maass, Astrid ^b   Schwichtenberg, Horst ^a   Breton, Vincent ^a  

^a UNIVERSITÉ BLAISE PASCAL   (France)

^b FRAUNHOFER INSTITUTE FOR ALGORITHMS AND SCIENTIFIC COMPUTING SCAI   (Germany)

Author keywords

Computational grids; In silico docking; large scale deployment; Malaria; Virtual Screening; WISDOM

Indexed keywords

DISEASES; DOCKING; PROGRAM PROCESSORS; THROUGHPUT;

COMPUTATIONAL GRIDS; IN-SILICO; LARGE-SCALE DEPLOYMENT; MALARIA; VIRTUAL SCREENING; WISDOM;

GRID COMPUTING;

ARTICLE; COMPUTER INTERFACE; DRUG DELIVERY SYSTEM; DRUG DESIGN; HUMAN; MALARIA; MEDICAL INFORMATICS;

DRUG DELIVERY SYSTEMS; DRUG DESIGN; HUMANS; MALARIA; MEDICAL INFORMATICS; USER-COMPUTER INTERFACE;

EID: 34548575890     PISSN: 09269630     EISSN: 18798365     Source Type: Book Series    
DOI: None     Document Type: Conference Paper

References (20)

1. J. G. Breman, M. S. Alilio, A. Mills. Conquering the intolerable burden of malaria: what's new, what's needed: a summary. Am. J. Trop. Med. Hyg. 71S (2004), 1-15.
2. K. H. Bleicher, H. J. Boehm, K. Mueller, A. I. Alanine. Hit And Lead Generation: Beyond High-Throughput Screening. Nat. Rev. Drug. Discov., 2 (2003), 369-378.
3. H. J. Boehm, G. Schneider. Virtual Screening For Bioactive Molecules. Chapter 1, High Throughput Screening and Virtual Screening Entry Points To Drug Discovery. Methods and Principles in Medicinal Chemistry, Volume 10.
4. R. W. Spencer, High throughput virtual screening of historic collections on the file size, biological targets, and file diversity, Biotechnol. Bioeng 61 (1998), 61-67.
5. N. Jacq, J. Salzemann, Y. Legré, M. Reichstadt, F. Jacq, E. Medernach, M. Zimmermann, A. Maaß, M. Sridhar, K. Vinod-Kusam, J. Montagnat, H. Schwichtenberg, M. Hofmann, V. Breton, Grid enabled virtual screening against malaria, accepted for publication in Journal of Grid Computing (2007)
6. V. Kasam, M. Zimmermann, A. Maaß, H. Schwichtenberg, A. Wolf, N. Jacq,V. Breton, M. Hofmann. Design of Plasmepsin Inhibitors: A Virtual High Throughput Screening Approach on the EGEE Grid, submitted to Journal of Chemical Information and Modeling (2006).
7. M. Perbandt, C. Burmeister, R. D. Walter, C. Betzel, E. Liebau, Native and inhibited structure of a Mu class-related glutathione S-transferase from Plasmodium falciparum, J. Biol. Chem. 279 (2004), 1336-1342
8. P. Kongsaeree, P. Khongsuk, U. Leartsakulpanich, P. Chitnumsub, B. Tarnchompoo, M. D. Walkinshaw, Y. Yuthavong. Crystal Structure of Dihydrofolate Reductase from Plasmodium Vivax: Pyrimethamine Displacement Linked with Mutation-Induced Resistance, Proc. Natl. Acad. Sci. USA. 2 (2005), 13046-13051.
9. J. Yuvaniyama, P. Chitnumsub, S. Kamchonwongpaisan, J. Vanichtanankul, W. Sirawaraporn, P. Taylor, M. D. Walkinshaw, Y. Yuthavong. Insights into antifolate resistance from malarial DHFRTS structures, Nat. Struct. Biol. 10 (2003), 357-365.
10. ZINC database: J. J. Irwin, B. K. Shoichet. ZINC-A Free Database of Commercially Available Compounds for Virtual Screening. J. Chem. Inf. Model. 45 (2005), 177-182.
11. A Free database for virtual screening. ZINC is not commercial. http://blaster. docking. org/zinc/ UCSF, University of California, San Francisco.
12. M. Rarey, B. Kramer, T. Lengauer, G. Klebe, Predicting Receptor-Ligand interactions by an incremental construction algorithm, J. Mol. Biol. 261 (1996), 470-489.
13. BioSolveIT Homepage: http://www. biosolveit. de
14. Auvergrid, available at www. auvergrid. fr
15. EELA, available at www. eu-eela. org
16. F. Gagliardi, B. Jones, F. Grey, M. E. Begin, M. Heikkurinenn. Building an infrastructure for scientific Grid computing: status and goals of the EGEE project, Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 363 1729-1742 (2005) and http://www. eu-egee. org/
17. EuChinaGrid, available at www. euchinagrid. org
18. EuMedGrid, available at www. eumedgrid. org
19. N. Jacq, V. Breton, H-Y. Chen,L-Y. Ho, M. Hofmann, H-C. Lee, Y. Legré, S. C. Lin, A. Maaß, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reichstadt, J. Salzemann, H. Schwichtenberg, M. Sridhar, V. Kasam, Y-T. Wu, M. Zimmermann. Virtual Screening on Large Scale Grids, accepted for publication in Parallel Computing, (2007).
20. H.. C. Lee, J. Salzemann, N. Jacq, H.. Y. Chen, L.. Y. Ho, I. Merelli, L. Milanesi, V. Breton, S. C. Lin, Y.. T. W. Grid-Enabled High-Throughput In Silico Screening Against Influenza A Neuraminidase, IEEE transactions on nanobioscience, (2006) 288-295.