SuCOS is better than RMSD for evaluating fragment elaboration and docking poses
One of the fundamental assumptions of fragment-based drug discovery is that the fragment’s binding mode will be conserved upon elaboration into larger compounds. The most common way of quantifying binding mode similarity is Root Mean Square Deviation (RMSD), but Protein Ligand Interaction Fingerprin...
| Main Authors: | , , , , |
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| Format: | Working paper |
| Language: | English |
| Published: |
2019
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