Volume 3 Supplement 1

4th German Conference on Chemoinformatics: 22. CIC-Workshop

Open Access

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

  • KM Smith1,
  • BB Masek1,
  • RD Clark1,
  • T Mansley1,
  • E Abrahamian1 and
  • S Nagy1
Chemistry Central Journal20093(Suppl 1):P29


Published: 05 June 2009

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.


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© Smith et al; licensee BioMed Central Ltd. 2009

This article is published under license to BioMed Central Ltd.