Monty Kier and the origin of the pharmacophore concept

Internet Electronic Journal of Molecular Design

Volumn 6, Issue 9, 2007, Pages 271-279

  Van Drie, John H ^a  

^a NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH   (United States)

Author keywords

Pharmacophore; Receptor theory; Virtual screening

Indexed keywords

EID: 38149057519     PISSN: None     EISSN: 15386414     Source Type: Journal    
DOI: None     Document Type: Review

References (22)

1. L. B. Kier, Molecular orbital calculation of preferred conformations of acetylcholine, muscarine, and muscarone, Mol. Pharmacol. 1967, 3, 487-494.
2. L. B. Kier, MO Theory in Drug Research, Academic Press, New York, 1971, pp. 164-169.
3. Oxford English Dictionary, Oxford University Press, online edition 2002.
4. L. B. Kier, "Receptor Mapping using MO Theory", in Fundamental Concepts in drug-receptor interactions J. F. Danielli, J. F. Moran and D. J. Triggle, eds., Academic Press, New York, 1970 (proceedings of a 1968 symposium). Figure 1 and this quotation reprinted from Concepts in drug-receptor interactions, J. F. Danielli et al., eds., 1970, with permission from Elsevier.
5. Y. C. Martin, Potential anti-Parkinson drugs designed by receptor mapping, J. Med. Chem. 1973, 16,147-50.
6. H. D. Höltje, Molecular orbital calculations for the structure of the muscarine-pharmacophore, Arch. Pharm. (Weinheim) 1974, 307, 969-72.
7. A. Korolkovas, Essentials of Molecular Pharmacology, Wiley, New York, 1970. The original manuscript dated from the mid-1960's, and was in Portuguese (Korolkovas was at Sao Paulo in Brazil). This book was published in 1970 while Korolkovas was on a Fulbright scholarship at the University of Michigan.
8. P. Gund, Pharmacophoric pattern searching and receptor mapping, Ann. Rep. Med. Chem. 1979, 14, 299-308.
9. G. R. Marshall, C. D. Barry, H. E. Bosshard, R. A. Dammkoehler and D. A. Dunn, "The Conformational Parameter in Drug Design: The Active Analog Approach", in Computer-Assisted Drug Design, E. C. Olson, and R. E. Christoffersen, Eds., Am. Chem. Soc., Columbus, OH, 1979, pp. 205-226.
10. J. H. Van Drie, D. Weininger, Y. C. Martin, ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures, J. Comput.-Aided Mol. Des. 1989, 3,225-51.
11. Y. C. Martin, 3D Database Searching in Drug Design, J. Med. Chem. 1992, 35, 2145-2154.
12. B. Shoichet and J. Alvarez, Eds., Virtual Screening, CRC Press, Boca Raton, FL, 2005.
13. J. H. Van Drie, Pharmacophore discovery - lessons learned, Curr. Pharm. Des. 2003, 9, 1649-1964.
14. A. Cavalli et al., Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers, J. Med. Chem. 2002, 45, 3844-3853.
15. http://nobelprize.org/medicine/laureates/1908/ehrlich-lecture.html.
16. J. Parascandola, Origins of Receptor Theory, Trends Pharm. Sci. 1979, 1,189-92.
17. J. Parascandola, personal communication.
18. P. Gund, personal communication. His source for the erroneous citation was E. J. Ariëns "Eine Molekulargrundlage für die Wirkung von Pharmaka 1. Teil: Rezeptor-Theorie und Struktur-Wirkungs-Beziehung" (Molecular Foundations for the actions of drugs: I. Receptor theory and structure-activity relationships) Arzneimittelforschung 1966, 10, 1376, who incorrectly credits the concept of a pharmacophore to Ehrlich, citing his 1909 publication.
19. E. J. Ariëns, Molecular Pharmacology, Academic Press, New York, 1964.
20. A. H. Beckett, Stereochemical factors in biological activity, Fortschr. Arzneim. 1959, 1, 455-530.
21. A.H. Beckett and A. F. Casey, Synthetic analgesics: stereochemical considerations, J. Pharm. Pharmacol. 1954, 6, 986-1001.
22. http://www.chem.qmul.ac.uk/iupac/medchem/ix.html#p7.