Computer-aided design of thrombin inhibitors

News in Physiological Sciences

Volumn 13, Issue 4, 1998, Pages 182-189

  Caflisch, Amedeo ^a   Wälchli, Rudolf ^b   Ehrhardt, Claus ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b NOVARTIS PHARMA AG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001727708     PISSN: 08861714     EISSN: None     Source Type: Journal    
DOI: 10.1152/physiologyonline.1998.13.4.182     Document Type: Article

References (15)

1. Böhm, H. J. Towards the automatic design of synthetically accessible protein ligands - peptides, amides and peptidomimetics. J. Comput. Aided Mol. Des. 10: 265-272, 1996.
2. Caflisch, A. Computational combinatorial ligand design: application to human alpha-thrombin. J. Comput. Aided Mol. Des. 10: 372-396, 1996.
3. Caflisch, A., and M. Karplus. Computational combinatorial chemistry for de novo ligand design: review and assessment. Perspect. Drug Discov. Des. 3: 51-84, 1995.
4. Caflisch, A., A. Miranker, and M. Karplus. Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase. J. Med. Chem. 36: 2142-2167, 1993.
5. Gubernator, K., C. Broger, D. Bur, D. M. Doran, P. R. Gerber, K. Müller, and T. M. Schaumann. Structure-based ligand design. In: Computer-Aided Drug Design in Industrial Research, edited by E. C. Hermann and R. Frankle. Berlin: Springer, 1995, p. 61-77.
6. Kuntz, I. D., I. C. Meng, and B. K. Shoichet. Structure-based molecular design. Acct. Chem. Res. 27: 117-123, 1994.
7. Miranker, A., and M. Karplus. Functionality maps of binding sites: a multiple copy simultaneous search method. Proteins Struct. Funct. Genet. 11: 29-34, 1991.
8. Rotstein, S. H., and M. Murcko. GroupBuild: a fragment-based method for de novo drug design. J. Med. Chem. 36: 1700-1710, 1993.
9. Saki, A., and T. L. Blundell. Comparative protein modeling by satisfaction of spatial restraints. J. Mol. Biol. 234: 779-815, 1993.
10. Scarsi, M., J. Apostolakis, and A. Caflisch. Continuum electrostatic energies of macromolecules in aqueous solutions. J. Phys. Chem. 101: 8098-8106, 1997.
11. Shuker, S. B., P. J. Hajduk, R. P. Meadows, and S. W. Fesik. Discovering high-affinity ligands for proteins: SAR by NMR. Science 274: 1531-1534, 1996.
12. Tapparelli, C., R. Metternich, C. Ehrhardt, and N. S. Cook. Synthetic low-molecular weight thrombin inhibitors: molecular design and pharmacological profile. Trends Pharmacol. Sci. 14: 366-376, 1993.
13. Tschinke, V., and N. C. Cohen. The NEWLEAD program: a new method for the design of candidate structures from pharmacophoric hypotheses. J. Med. Chem. 36: 3863-3870, 1993.
14. Veerapandian, P. (Editor). Structure-Based Drug Design. New York: Marcel Dekker, 1997.
15. Wade, R. C., and P. J. Coodford. Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 2. Ligand probe groups with the ability to form more than two hydrogen bonds. J. Med. Chem. 36: 148-156, 1993.