Skip to main content
SpringerLink
Log in

AllChem: generating and searching 1020 synthetically accessible structures

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

Abstract

AllChem is a system that is intended to make practical the generation and searching of an unprecedentedly vast number (∼1020) of synthetically accessible and medicinally relevant structures. Also, by providing possible synthetic routes to a structure along with its design rationale, AllChem encourages simultaneous consideration of both costs and benefits during each lead discovery and optimization decision, thereby promising to be effective with synthetic chemists among its primary users. AllChem is still under intensive development so the following initial description necessarily has more the character of an interim progress report than of a finished research publication.

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

Access this article

Log in via an institution

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

Similar content being viewed by others

References

  1. Cramer RD, Soltanshahi F, Jilek R, Campbell B (2006) Abs ACS, 231st mtg: CINF 38

    Google Scholar 

  2. Todd MH (2005) Chem Soc Rev 34:247–266

    Article  CAS  Google Scholar 

  3. Corey EJ, Wipke WT (1969) Science 166:178

    Article  CAS  Google Scholar 

  4. Blurock ES (1990) J Chem Inf Comput Sci 30:505–510

    CAS  Google Scholar 

  5. Gelernter H, Rose JR, Chen C (1990) J Chem Inf Comput Sci 30:492–504

    CAS  Google Scholar 

  6. Helson HE, Jorgensen WL (1994) J Org Chem 59:3841–3856

    Article  CAS  Google Scholar 

  7. Zeigarnik AV, Bruk LG, Temin ON, Likholobov VA, Maier LI (1996) Russ Chem Rev 65:117–130

    Article  Google Scholar 

  8. Hendrickson JB (1997) Knowl Eng Rev 12:369–386

    Article  Google Scholar 

  9. Mehta G, Barone R, Chanon M (1998) Eur J Org Chem 7:1409–1412

    Article  Google Scholar 

  10. Matyska L, Koca J (1991) J Chem Inf Comput Sci 31:380–386

    Article  CAS  Google Scholar 

  11. Young DC (2002) in Comp. Chem. Wiley, NYC, NY

    Google Scholar 

  12. Lushnikov DE, Zefirov NS (1992) J Chem Inf Comput Sci 32:317–322

    CAS  Google Scholar 

  13. Johnson AP, Marshall C, Judson PN (1992) J Chem Inf Comput Sci 32:411–417

    Article  CAS  Google Scholar 

  14. Bertz SH, Rucker C, Rucker G, Sommer TJ (2003) Eur J Org Chem 24:4737–4740

    Article  CAS  Google Scholar 

  15. Satoh H, Funatsu K (1995) J Chem Inf Comput Sci 35:34–44

    Article  CAS  Google Scholar 

  16. Moll H (1994) J Chem Inf Comput Sci 34:117–119

    CAS  Google Scholar 

  17. Hanessian S, Franco J, Gagnon G, Laramee D, LaRouche B (1990) J Chem Inf Comput Sci 30:413–425

    CAS  Google Scholar 

  18. Ihlenfeldt W-D, Gasteiger J (1995) Angew Chem Intl 34:2613–2633

    Article  CAS  Google Scholar 

  19. Caflisch A, Karplus M (1995) Pers Drug Disc Des 3:51–84

    Article  CAS  Google Scholar 

  20. Jauffret P, Ostermann C, Kaufmann G (2003) Eur J Org Chem 10:1983–1992

    Article  CAS  Google Scholar 

  21. Baber JC, Feher M (2004) Mini Rev Med Chem 4:681–692

    CAS  Google Scholar 

  22. Ugi I, Bauer J, Bley K, Dengler A, Dietz A, Fontain E, Gruber B, Herges R, Knauer M, Reitsam K, Stein N (1993) Angew Chem Intl Ed 32:201–227

    Article  Google Scholar 

  23. Jilek RJ, Cramer RD (2004) J Chem Inf Comp Sci 44:1221–1227

    Article  CAS  Google Scholar 

  24. Cramer RD, Jilek RJ, Guessregen S, Clark SJ, Wendt B, Clark RD (2004) J Med Chem 47:6777–6791

    Article  CAS  Google Scholar 

  25. Cramer RD, Patterson DE, Clark RD, Soltanshahi F, Lawless MS (1998) J Chem Inf Comp Sci 6:1010–1023

    Google Scholar 

  26. Andrews KM, Cramer RD (2000) J Med Chem 43:1723–1740

    Article  CAS  Google Scholar 

  27. Corey EJ, Cramer RD, Howe WJ (1972) J Am Chem Soc 94:440–459

    Article  CAS  Google Scholar 

  28. Ertl P, Jelfs S, Muhlbacher J, Schuffenhauer A, Selzer P (2006) J Med Chem 49:4568–4573

    Article  CAS  Google Scholar 

  29. Greene TW, Wuts PGM (1999) Protective groups in organic synthesis. Wiley, NYC, NY

    Google Scholar 

  30. Ash S, Cline MA, Homer RW, Hurst T, Smith GB (1997) J Chem Inf Comput Sci 37:71–79

    Article  CAS  Google Scholar 

  31. Cramer RD, Clark RD, Patterson DE, Ferguson AM (1996) J Med Chem 39:3060–3069

    Article  CAS  Google Scholar 

  32. Cramer RD (2003) J Med Chem 46:374–389

    Article  CAS  Google Scholar 

Download references

Acknowledgment

We are grateful to NIH/GMS for financial support of this development project, currently from award: SBIR 2 R44 GM068359-02.

Author information

Authors and Affiliations

  1. Tripos Inc., 1699 South Hanley Road, St. Louis, MO, 63144, USA

    Richard D. Cramer, Farhad Soltanshahi, Robert Jilek & Brian Campbell

Authors
  1. Richard D. Cramer
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Farhad Soltanshahi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Robert Jilek
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Brian Campbell
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Richard D. Cramer.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Cramer, R.D., Soltanshahi, F., Jilek, R. et al. AllChem: generating and searching 1020 synthetically accessible structures. J Comput Aided Mol Des 21, 341–350 (2007). https://doi.org/10.1007/s10822-006-9093-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10822-006-9093-8

Keywords

Search

Navigation