Molecular docking calculations combined with chemically focused libraries can bring insight in the exploration of the structure–activity relationships for a series of related compounds against an RNA target. Yet, the in silico engine must be fueled by experimental observations to drive the research into a more effective ligand-discovery path. Here we show how molecular docking predictions can be coupled with in-line probing assays to explore the available chemical and configurational space in a riboswitch binding pocket.

Probing Riboswitch Binding Sites with Molecular Docking, Focused Libraries, and In-line Probing Assays / Colizzi, Francesco; Lamontagne, A. M.; Lafontaine, D. A.; Bussi, Giovanni. - 1103:(2014), pp. 141-151. [10.1007/978-1-62703-730-3_11]

Probing Riboswitch Binding Sites with Molecular Docking, Focused Libraries, and In-line Probing Assays

Colizzi, Francesco;Bussi, Giovanni
2014-01-01

Abstract

Molecular docking calculations combined with chemically focused libraries can bring insight in the exploration of the structure–activity relationships for a series of related compounds against an RNA target. Yet, the in silico engine must be fueled by experimental observations to drive the research into a more effective ligand-discovery path. Here we show how molecular docking predictions can be coupled with in-line probing assays to explore the available chemical and configurational space in a riboswitch binding pocket.
2014
1103
Therapeutic applications of ribozymes and riboswitches : methods and protocols
141
151
Colizzi, Francesco; Lamontagne, A. M.; Lafontaine, D. A.; Bussi, Giovanni
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/15102
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