Skip to content

Advertisement

  • Poster presentation
  • Open Access

EAI-TupletScore, a pharmacophore and shape driven ligand-based de-novo design algorithm

  • 1,
  • 1,
  • 1,
  • 1,
  • 1 and
  • 1
Chemistry Central Journal20093 (Suppl 1) :P29

https://doi.org/10.1186/1752-153X-3-S1-P29

  • Published:

Keywords

  • Shape Similarity
  • Design Algorithm
  • Lead Compound
  • Active Ligand
  • Lead Optimization

We describe a ligand-based de-novo design algorithm EAI-TupletScore and studies that demonstrate its ability to successfully generate lead hops between different classes of active ligands from the DUD dataset [1]. EAI-TupletScore uses the de-novo design engine EA-Inventor with a Pareto-Borda [2][3] scoring method that employs pharmacophore and steric tuplets [4], as well as UNITY fingerprint similarities to a set of lead compounds to design novel ligands that maximize pharmacophore and shape similarity, while maintaining a certain level of structural dissimilarity, to these lead compounds. EAI-TupletScore, can be used to design novel ligand scaffolds (lead generation or lead hopping) or to optimize attachments on a fixed scaffold (lead optimization).

Authors’ Affiliations

(1)
Tripos Intl., Inc., 1699 S. Hanley Rd, St Louis, Missouri 63144, USA

References

  1. Good AC, Oprea TI: J Comput Aided Mol Des. 2008, 22 (34): 169-178. 10.1007/s10822-007-9167-2.View ArticleGoogle Scholar
  2. Alberto I, Azcarate C, Mallor F, Mateo PM: Monografias del Semin Matem Garcia de Galdeano. 2003, 27: 27-35.Google Scholar
  3. Coello CAC, Van Veldhuizen DA, Lamont GB: Evolutionary algorithms for solving multi-objective problems. 2007, Springer, New YorkGoogle Scholar
  4. Abrahamian E, Fox PC, Nærum L, Christensen IT, Thøgersen H, Clark RD: J Chem Inf Comput Sci. 2003, 43 (2): 458-46.View ArticleGoogle Scholar

Copyright

© Smith et al; licensee BioMed Central Ltd. 2009

This article is published under license to BioMed Central Ltd.

Advertisement