Abstract
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.
Highlights
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
Summary
Very fast docking programs [1] enable new applications.
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