Glossary of terms in computational drug design (IUPAC Recommendations 1997)

Pure and Applied Chemistry

Volumn 69, Issue 5, 1997, Pages 1137-1152

  van de Waterbeemd, H ^a   Carter, R E ^b   Grassy, G ^c   Kubinyi, H ^d   Martin, Y C ^e   Tute, M S ^f   Willett, P ^g  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

^b ASTRAZENECA R AND D   (Sweden)

^c CENTRE DE BIOCHIMIE STRUCTURALE   (France)

^d BASF SE   (Germany)

^e ABBOTT LABORATORIES   (United States)

^f UNIVERSITY OF KENT   (United Kingdom)

^g UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0642311954     PISSN: 00334545     EISSN: 13653075     Source Type: Journal    
DOI: 10.1351/pac199769051137     Document Type: Article

References (41)

1. Allinger, N.L., J.Amer.Chem.Soc. 99, 8127 (1977)
2. Bingham, R.C. et al, J.Amer.Chem.Soc. 97, 1285 (1975)
3. Boyd, D.B., Ed., Reviews in Computational Chemistry, Vol. 1 (1990)
4. Burkert, U. and Allinger, N.L., Molecular Mechanics, ACS Monograph 177 (1982)
5. Cammarata, A. and Menon, J.K., J.Med.Chem. 19, 739 (1976)
6. Cramer III, R.D., Patterson, D.E. and Bunce, J.D., J.Amer.Chem.Soc. 110, 5959 (1988)
7. Crippen, G.M. and Havel, T.F., Distance Geometry and Molecular Conformation, Wiley, New York (1988)
8. Dalby, A., Nourse, J.G., Hounsell, W.D., Gushurst, A.K.I., Grier, D.L., Leland, B.A., and Laufer, J. J.Chem.Inf.Comput.Sci. 32, 244–255 (1992)
9. Dean, P.M., In: Concepts and Applications of Molecular Similarity, Johnson, A.M. and Maggiora, G.M., Eds., Wiley, New York (1990), pp 211–238
10. Dunn, W.J. and Wold, S. In: Chemometric Methods in Molecular Design, Van de Waterbeemd, H., Ed., VCH, Weinheim (1995), pp. 179–193.
11. Gaillard, P., Carrupt, P.A., Testa, B. and Boudon, A., J.Comput.Aided Mol.Des. 8, 83–96 (1994)
12. Rogers, D. and Hopfinger, A.J., J.Chem.Inf.Comp.Sci. 34, 854–866 (1994)
13. Good, A.C., J.Mol.Graph. 10, 144–151 (1992)
14. Goodford, P.J., J.Med.Chem. 28, 849 (1985)
15. Hansch, C. and Fujita, T., J.Amer.Chem.Soc. 86, 1616–1626 (1964)
16. Hansch, C. and Leo, A., Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley, New York (1979)
17. Hansch, C. Leo, A. and Hoekman, D., Exploring QSAR, American Chemical Society, Washington (1995)
18. Hopfinger, A.J., J.Med.Chem. 24, 229 (1981).
19. Kier, L.B. and Hall, L.H., Molecular Connectivity in Chemistry and Drug Research, Academic Press, London (1976)
20. Kubinyi, H., QSAR: Hansch Analysis and Related Approaches (1993a), Vol. 1 of Methods and Principles in Medicinal Chemistry, Mannhold, R. et al, Eds., VCH, Weinheim
21. Kubinyi, H., 3D-QSAR in Drug Design. Theory, Methods and Applications (1993b). Escom, Leiden.
22. Leo, A.J., Chem.Revs. 93, 1281–1306 (1993)
23. Martin, Y.C., Quantitative Drug Design, Marcel Dekker, New York (1978)
24. Martin, Y.C. et al, Modern Drug Research, Marcel Dekker, New York (1989)
25. Rekker, R.F. and De Kort, H.M., Eur.J.Med.Chem. 14, 479–488 (1979)
26. Rekker, R.F. and Mannhold, R., Calculation of Drug Lipophilicity, VCH, Weinheim (1992)
27. Rouvray, D.H., In: Concepts and Applications of Molecular Similarity, Johnson, A.M. and Maggiora, G.M., Eds., Wiley, New York (1990), pp 15–42.
28. Tollenaere, J.P., In: Guidebook on Molecular Modeling in Drug Design (1995), Academic Press, London, pp. 337–356.
29. Topliss, J.G., J.Med.Chem. 15, 1006–1011 (1972)
30. Ugi, I., Wochner, M., Fontain, E., Bauer, J., Gruber, B. and Karl, R., In: Concepts and Applications of Molecular Similarity, Johnson, A.M. and Maggiora, G.M., Eds., Wiley, New York (1990), pp 239–288.
31. Van de Waterbeemd, H., Quant.Struct.-Act.Relat. 11, 200–204 (1992)
32. Van de Waterbeemd, H. and Testa, B., Adv. Drug Res. 16, 85–225 (1987)
33. Van de Waterbeemd, H. (Ed.), Chemometric Methods in Molecular Design (1995a), Vol. 2 of Methods and Principles in Medicinal Chemistry, Mannhold, R. et al, Eds., VCH, Weinheim
34. Van de Waterbeemd, H. (Ed.), Advanced Computer-Assisted Techniques in Drug Discovery (1995b), Vol.3 of Methods and Principles in Medicinal Chemistry, Mannhold, R. et al, Eds., VCH, Weinheim
35. Verloop, A., The STERIMOL Approach to Drug Design, Marcel Dekker, New York (1987).
36. Willett, P., Similarity and Clustering in Chemical Information Systems, John Wiley, New York (1987).
37. Willett, P. and Winterman, V., Quant.Struct.-Act.Relat. 5, 18–25 (1986)
38. Willett, P., Three-dimensional Chemical Structure Handling, John Wiley, New York (1991).
39. Williams, D.E., Rev.Comp.Chem. 2, 226 (1991).
40. Wold, S., Johansson, E. and Cocchi, M., In: 3D-QSAR in Drug Design. Theory, Methods and Applications, Kubinyi, H, Ed., Escom, Leiden (1993), pp. 523–550.
41. Wylie, W.A., In: Molecular Modeling and Drug Design, Vinter, J.G. and Gardner, M., Eds., Macmillan, London (1994).