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  • Poster presentation
  • Open Access

Automatic docking of a small number of ligands into a large number of binding sites

Journal of Cheminformatics20135 (Suppl 1) :P5

  • Published:


  • Adverse Effect
  • Dock
  • Lead Compound
  • Docking Program
  • Automatic Docking

Very fast docking programs [1] enable new applications. In predefined workflows we start with an SDFile, filter the structures by substructure queries, followed by PASS predictions [2]. The remaining few structures are docked into 100 binding sites chosen for predicting adverse effects. The results are good indicators if a lead compound should be considered risky.

Authors’ Affiliations

AKos GmbH, Steinen, D-79585, Germany


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