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Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies
In silico screening of drug target interactions is a key part of the drug discovery process. Changes in the drug scaffold via contraction or expansion of rings, the breaking of rings and the introduction of cyclic structures from acyclic structures are commonly applied by medicinal chemists to impro...
Zapisane w:
| Wydane w: | J Chem Theory Comput |
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| Główni autorzy: | , , , , , , , , , , |
| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
2021
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8215533/ https://ncbi.nlm.nih.gov/pubmed/34029468 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.1c00214 |
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