Shape Signatures: speeding up computer aided drug discovery

Peter J. Meek, Zhi Wei Liu, Li Feng Tian, Ching Y. Wang, William J. Welsh, Randy J. Zauhar

Research output: Contribution to journalReview article

25 Citations (Scopus)

Abstract

Identifying potential lead molecules is becoming a more automated process. We review Shape Signatures, a tool that is effective and easy to use compared with most computer aided drug design techniques. Laboratory researchers can apply this in silico technique cost-effectively without the need for specialized computer backgrounds. Identifying a potential lead molecule requires database screening, and this becomes rate-limiting once the database becomes too large. The use of Shape Signatures eliminates this concern and offers molecule screening rates that are in advance of any currently available method. Shape Signatures provides a conduit for researchers to conduct rapid identification of potential active molecules, and studies with this tool can be initiated with only one bioactive lead or receptor site.

Original languageEnglish (US)
Pages (from-to)895-904
Number of pages10
JournalDrug Discovery Today
Volume11
Issue number19-20
DOIs
StatePublished - Oct 1 2006

Fingerprint

Drug Discovery
Research Personnel
Databases
Computer-Aided Design
Drug Design
Computer Simulation
Costs and Cost Analysis
Lead

All Science Journal Classification (ASJC) codes

  • Pharmacology
  • Drug Discovery

Cite this

Meek, P. J., Liu, Z. W., Tian, L. F., Wang, C. Y., Welsh, W. J., & Zauhar, R. J. (2006). Shape Signatures: speeding up computer aided drug discovery. Drug Discovery Today, 11(19-20), 895-904. https://doi.org/10.1016/j.drudis.2006.08.014
Meek, Peter J. ; Liu, Zhi Wei ; Tian, Li Feng ; Wang, Ching Y. ; Welsh, William J. ; Zauhar, Randy J. / Shape Signatures : speeding up computer aided drug discovery. In: Drug Discovery Today. 2006 ; Vol. 11, No. 19-20. pp. 895-904.
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Meek, PJ, Liu, ZW, Tian, LF, Wang, CY, Welsh, WJ & Zauhar, RJ 2006, 'Shape Signatures: speeding up computer aided drug discovery', Drug Discovery Today, vol. 11, no. 19-20, pp. 895-904. https://doi.org/10.1016/j.drudis.2006.08.014

Shape Signatures : speeding up computer aided drug discovery. / Meek, Peter J.; Liu, Zhi Wei; Tian, Li Feng; Wang, Ching Y.; Welsh, William J.; Zauhar, Randy J.

In: Drug Discovery Today, Vol. 11, No. 19-20, 01.10.2006, p. 895-904.

Research output: Contribution to journalReview article

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