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Customizable de novo Design Strategies for DOCK: Application to HIVgp41 and Other Therapeutic Targets
De novo design can be used to explore vast areas of chemical space in computational lead discovery. As a complement to virtual screening, from-scratch construction of molecules is not limited to compounds in pre-existing vendor catalogs. Here, we present an iterative fragment growth method, integrat...
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| Publicat a: | J Comput Chem |
|---|---|
| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5659719/ https://ncbi.nlm.nih.gov/pubmed/28940386 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25052 |
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