Skip to main content

Advertisement

Log in

Computer-aided drug design: the next 20 years

  • Published:
Journal of Computer-Aided Molecular Design Aims and scope Submit manuscript

Abstract

This perspectives article has been taken from a talk the author gave at the symposium in honor of Yvonne C. Martin’s retirement, held at the American Chemical Society spring meeting in Chicago on March 25, 2007. The talk was intended as a somewhat lighthearted attempt to gaze into the future; inevitably, in print, things will come across more seriously than was intended. As we all know—the past is rarely predictive of the future.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9

Similar content being viewed by others

Notes

  1. A 20 year timeframe was chosen to commemorate events which took place 20 years ago.

References

  1. Martin YC (1992) J Med Chem 35:2145; Van Drie JH, Weininger D, Martin YC (1989) J Comput Aided Mol Des 3:255; Kebabian JW et al (1990) Am J Hypertens 3:40S (the events described therein took place in the summer of 1987)

  2. Rong SB et al (2002) J Med Chem 45:4140. Compare that prediction with the experimental structure published later, Davis MI (2005) Proc Natl Acad Sci USA 102:5981

  3. Bezdek J (1993) IEEE Fuzzy Syst 1:1

    Google Scholar 

  4. Gund P et al (1980) Science 208:1425

    Article  CAS  Google Scholar 

  5. Hartman GD et al (1992) J Med Chem, 35:4640

    Article  CAS  Google Scholar 

  6. Gehlhaar DK et al (1995) J Med Chem 38:466

    Article  CAS  Google Scholar 

  7. Lipinski CA et al (1998) Adv Drug Deliv Rev, 23:3

    Article  Google Scholar 

  8. McCammon JA, Gelin BR, Karplus M (1977) Nature 267:585

    Article  CAS  Google Scholar 

  9. McCammon JA (1987) Science 238:486; van Gunsteren WF, Berendsen HJ (1987) J Comput Aided Mol Des 1:171

  10. Guarnieri F, Mezei M (1996) J Am Chem Soc 118:8493

    Article  CAS  Google Scholar 

  11. Shuker SB et al (1996) Science 274:1531

    Article  CAS  Google Scholar 

  12. Abagyan R et al (1997) Proteins Suppl 1:29; Jacobson MP et al (2004) Proteins 55:351

  13. Rezai T et al (2006) J Am Chem Soc 128:14073

    Article  CAS  Google Scholar 

  14. deGroot SR, Mazur P (1962) Non-equilibrium thermodynamics. North Holland Pub. Co., Amsterdam

    Google Scholar 

  15. Dill K et al (2006) Am J Phys 74:123

    Article  Google Scholar 

  16. Kola I, Landis J (2004) Nat Rev Drug Discov 3:711

    Article  CAS  Google Scholar 

  17. Sanguinetti MC, Tristani-Firouzi M (2006) Nature 440:463

    Article  CAS  Google Scholar 

  18. Pearlstein R et al (2003) Bioorg Med Chem Lett 13:1829–1835

    Article  CAS  Google Scholar 

  19. Van Drie JH (2003) In: Bultinck P, De Winter H, Langenaeker W, Tollenaere J (eds) Computational medicinal chemistry and drug discovery. Dekker, New York, pp 437–460

  20. Warmuth MK et al (2003) J Chem Inf Comput Sci 43:667

    Article  CAS  Google Scholar 

  21. Cramer RD, Patterson DE, Bunce JD (1988) J Am Chem Soc 110:5959

    Article  CAS  Google Scholar 

  22. Klebe G et al (1994) J Med Chem 37:4130

    Article  CAS  Google Scholar 

  23. Cramer RD, Wendt B (2007) J Comput Aided Mol Des 21:23

    Article  CAS  Google Scholar 

  24. Van Drie JH (2003) Curr Pharm Des 19:1649

    Article  Google Scholar 

  25. Cavalli A et al (2002) J Med Chem 45:3844

    Article  CAS  Google Scholar 

  26. Ondetti MA, Cushman DW, Rubin B (1983) Captopril. In: Bindra JS, Lednicer D (eds) Chronicles of drug discovery. Wiley, NY, pp 1–31

    Google Scholar 

  27. Keskin O et al (2007) Curr Top Med Chem 7:943

    Article  CAS  Google Scholar 

  28. Welsh SJ et al (2006) Semin Oncol 33:486

    Article  CAS  Google Scholar 

  29. Sharma SK, Straub C, Zawel L (2006) Int J Pept Res Ther 12:21

    Article  CAS  Google Scholar 

  30. Tovar C et al (2006) Proc Natl Acad Sci USA 103:1888

    Article  CAS  Google Scholar 

  31. ENCODE Project Consortium (2007) Nature 447:799

    Article  Google Scholar 

  32. Viger A, Dervan PB (2006) Bioorg Med Chem 14:8539

    Article  CAS  Google Scholar 

  33. Kontoghiorghes GJ (2006) Expert Opin Emerg Drugs 11:1

    Article  CAS  Google Scholar 

  34. Silva GA et al (2004) Science 303:1352

    Article  CAS  Google Scholar 

  35. Peyssonnaux CC (2001) Biol Cell 93:53

    Article  CAS  Google Scholar 

  36. Ohren JF et al (2004) Nat Struct Mol Biol 11:1192

    Article  CAS  Google Scholar 

  37. Kirschner MW (2005) Cell 121:503

    Article  CAS  Google Scholar 

  38. Perelson AS et al (1996) Science 271:1582

    Article  CAS  Google Scholar 

  39. Dahari H et al (2007) J Theor Biol 247:371

    Article  CAS  Google Scholar 

  40. Aguda BD (1999) Proc Natl Acad Sci USA 96:11352

    Article  CAS  Google Scholar 

  41. Terman D et al (2002) J Neurosci 22:2963

    CAS  Google Scholar 

  42. http://www.pymol.org

  43. Abagyan R (2006) Trends Biochem Sci 31:76

    Article  CAS  Google Scholar 

  44. Alvarez J, Shoichet B (2005) Virtual screening. CRC Press, Boca Raton

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to John H. Van Drie.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Van Drie, J.H. Computer-aided drug design: the next 20 years. J Comput Aided Mol Des 21, 591–601 (2007). https://doi.org/10.1007/s10822-007-9142-y

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10822-007-9142-y

Keywords

Navigation