Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 1, 1996, Pages 67-73

  Montanari, C A ^a   Tute, M S ^a   Beezer, A E ^a   Mitchell, J C ^a  

^a UNIVERSITY OF KENT   (United Kingdom)

Author keywords

Bisamidines; Conformation; Electrotopological state; Molecular similarity; Pentamidine; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; LEAD COMPOUNDS; MOLECULES;

BISAMIDINE; DESCRIPTORS; ELECTROTOPOLOGICAL STATE; MINOR GROOVES; MOLECULAR SIMILARITY; PENTAMIDINE; QSAR; QSAR ANALYSIS; RECEPTOR SITES; SIMILARITY INDICES;

CONFORMATIONS;

ANTIPROTOZOAL AGENT; DRUG DERIVATIVE; DRUG RECEPTOR; PENTAMIDINE;

ANIMAL; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; DRUG EFFECT; ELECTROCHEMISTRY; LEISHMANIA MEXICANA; STRUCTURE ACTIVITY RELATION;

ANIMALS; ANTIPROTOZOAL AGENTS; BINDING SITES; COMPUTER SIMULATION; ELECTROCHEMISTRY; LEISHMANIA MEXICANA; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PENTAMIDINE; RECEPTORS, DRUG; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0030076120     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00124466     Document Type: Article

References (25)

1. Tidwell, R.R., Jones, S.K., Geratz, J.D., Ohemeng, K.A., Cory, M. and Hall, J.E., J. Med. Chem., 33 (1990) 1252.
2. Bell, C.A., Hall, J.E., Kyle, D.E., Grogl, M., Ohmeng, K.A., Allen, M.A. and Tidwell, R.R., Antimicrob. Agents Chemother., 34 (1990) 1381.
3. Bell, C.A., Cory, M., Farilay, T.A., Hall, J.E. and Tidwell, R.R., Antimicrob. Agents Chemother., 35 (1991) 1099 and references cited therein.
4. Edwards, K.J., Jenkens, T.C. and Neidle, S., Biochemistry, 31 (1992) 7104.
5. Lowe, P.R., Sansom, C.E., Schwalbe, C.H. and Stevens, M.F.G., J. Chem. Soc., Chem. Commun., (1989) 1164.
6. Donkor, I.O., Tidwell, R.R. and Jones, S.K., J. Med. Chem., 37 (1994) 4554.
7. HyperChem, Release 2 for Silicon Graphics, Autodesk, Inc., Sausalito, CA, 1992.
8. PIMMS v. 1.46, Oxford Molecular Ltd., Oxford, 1994.
9. Carbo, R., Leyda, L. and Arnam, M., Int. J. Quantum Chem., 17 (1980) 1185.
10. ASP v. 3.11, Oxford Molecular Ltd., Oxford, 1994.
11. TSAR v. 2.31, Oxford Molecular Ltd., Oxford, 1994.
12. Hansch, C. and Leo, A., Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley, New York, NY, 1979.
13. Molconn-X, v. 1.0 for Macintosh, Hall Associates Consulting, Eastern Nazarene College, Quincy, MA, 1991.
14. Stale, L. and Wold, S., Prog. Med. Chem., 25 (1988) 291.
15. Kier, L.B. and Hall, L.H., J. Pharm. Sci., 70 (1981) 583.
16. Hall, L.H. and Kier, L.B., Bull. Environ. Contam. Toxicol., 32 (1984) 354.
17. Kier, L.B., Quant. Struct.-Act. Relatsh., 4 (1985) 109.
18. Kier, L.B., Quant. Struct.-Act. Relatsh., 5 (1986) 1, 7.
19. Kier, L.B., Quant. Struct.-Act. Relatsh., 6 (1987) 8.
20. Hall, L.H. and Kier, L.B., Quant. Struct.-Act. Relatsh., 9 (1990) 115.
21. Kier, L.B., Hall, L.H. and Frazer, J.W., J. Math. Chem., 7 (1991) 229.
22. Hall, L.H., Mohney, B. and Kier, L.B., Quant. Struct.-Act. Relatsh., 10 (1991) 43.
23. Good, A.C., J. Mol. Graphics, 10 (1992) 144.
24. Good, A.C., Hodgkin, E.E. and Richards, W.G., J. Chem. Inf. Comput. Sci., 32(1992) 188.
25. Good, A.C. and Richards, W.G., J. Chem. Inf. Comput. Sci., 33 (1993) 112.