Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

Structure-guided drug discovery emerged in the 1970s and 1980s, stimulated by the three-dimensional structures of protein targets that became available, mainly through X-ray crystal structure analysis, assisted by the development of synchrotron radiation sources. Structures of known drugs or inhibit...

Πλήρης περιγραφή

Λεπτομέρειες βιβλιογραφικής εγγραφής
Κύριοι συγγραφείς:	Thomas, SE, Collins, P, James, RH, Mendes, V, Charoensutthivarakul, S, Radoux, C, Abell, C, Coyne, AG, Floto, RA, Von Delft, F, Blundell, TL
Μορφή:	Journal article
Γλώσσα:	English
Έκδοση:	Royal Society 2019

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Applications of synchrotron radiation /
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