Chemical Structure from Scientific Research
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Comparison of TransPharmer’s designed structures (left) and the synthesized structures with experimental validation (right). Structural modifications are highlighted in blue. The estimated binding free energy, the root-mean-square deviation (RMSD) of binding poses, and Morgan similarity scores to Onvansertib are provided for the generated compounds. Source data are provided as a Source Data file.
#Chemical Structure#TransPharmer#Designed Structures#Synthesized Structures#Experimental Validation#Structural Modifications#Binding Free Energy#RMSD#Morgan Similarity#Onvansertib#Generated Compounds
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