Title : Binding free-energy calculation is a powerful tool for drug optimization: calculation and measurement of binding free energy for 7-azaindole derivatives to glycogen synthase kinase-3β.

Pub. Date : 2014 Jun 23

PMID : 24884406






3 Functional Relationships(s)
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1 Binding free-energy calculation is a powerful tool for drug optimization: calculation and measurement of binding free energy for 7-azaindole derivatives to glycogen synthase kinase-3beta. 7-azaindole dimer glycogen synthase kinase 3 beta Homo sapiens
2 To examine whether calculation of binding free-energy change (DeltaG) is effective for the lead-optimization process, binding DeltaGs of 7-azaindole derivatives to the ATP binding site of glycogen synthase kinase-3beta (GSK-3beta) were calculated. 7-azaindole dimer glycogen synthase kinase 3 beta Homo sapiens
3 To examine whether calculation of binding free-energy change (DeltaG) is effective for the lead-optimization process, binding DeltaGs of 7-azaindole derivatives to the ATP binding site of glycogen synthase kinase-3beta (GSK-3beta) were calculated. 7-azaindole dimer glycogen synthase kinase 3 beta Homo sapiens