Ligand deconstruction: Why some fragment binding positions are conserved and others are not

Fragment-based drug discovery (FBDD) relies on the premise that the fragment binding mode will be conserved on subsequent expansion to a larger ligand. However, no general condition has been established to explain when fragment binding modes will be conserved. We show that a remarkably simple condit...

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Veröffentlicht in:Proc Natl Acad Sci U S A
Hauptverfasser: Kozakov, Dima, Hall, David R., Jehle, Stefan, Luo, Lingqi, Ochiana, Stefan O., Jones, Elizabeth V., Pollastri, Michael, Allen, Karen N., Whitty, Adrian, Vajda, Sandor
Format: Artigo
Sprache:Inglês
Veröffentlicht: National Academy of Sciences 2015
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PNAS Plus
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4443342/
https://ncbi.nlm.nih.gov/pubmed/25918377
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1501567112
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