Computation - Physics based fragment docking pre or post screen
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In collaboration with Blue Dolphin lead discovery, ZoBio can offer physics based fragment screening for two purposes: |
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To enhance the coverage of fragment space, the ZINC database of more than 300,000 fragments can be docked and interesting compounds purchased and added to the collection to be screened by TINS. |
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To provide a rapid structural interpretation of screening, the hits and e.g. SPR determined affinities, can be used to guide docking of the collection of fragments that were screened. Optimization of the calculated results to the experimental results should allow reliable prediction of the structural basis of fragment binding for a significant number of hits. |
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| Visit Blue Dolphin lead discovery: http://bluedolphindiscovery.com/ |
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