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  • Poster presentation
  • Open Access

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

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Chemistry Central Journal20093 (Suppl 1) :P29

  • Published:


  • 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

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


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© Smith et al; licensee BioMed Central Ltd. 2009

This article is published under license to BioMed Central Ltd.