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

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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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 (Suppl 1), P5 (2013).

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