Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?
Abstract Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings. For each ligand, the resulting conformer pool was examined for the presence of the bioactive (crystal pose...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2017-05-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13321-017-0216-0 |