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

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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.


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    Thomsen R, Christensen MH, MolDock : A New Technique for High-Accuracy Molecular Docking. J Med Chem. 2006, 49: 3315-3321. 10.1021/jm051197e.

  2. 2.

    Poroikov VV, Filimonov DA, Yu V, Lagunin AA, Kos A: Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. J Chem Inform Comput Sci. 2000, 40: 1349-1355. 10.1021/ci000383k.

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Correspondence to Alexander Kos.

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Kos, A. Automatic docking of a small number of ligands into a large number of binding sites. J Cheminform 5, P5 (2013) doi:10.1186/1758-2946-5-S1-P5

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