- Poster presentation
- Open Access
Automatic docking of a small number of ligands into a large number of binding sites
© Kos; licensee BioMed Central Ltd. 2013
- Published: 22 March 2013
- Adverse Effect
- Lead Compound
- Docking Program
- Automatic Docking
Very fast docking programs  enable new applications. In predefined workflows we start with an SDFile, filter the structures by substructure queries, followed by PASS predictions . 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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