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Computational ligand-based rational design: Role of conformational sampling and force fields in model development

A significant number of drug discovery efforts are based on natural products or high throughput screens from which compounds showing potential therapeutic effects are identified without knowledge of the target molecule or its 3D structure. In such cases computational ligand-based drug design (LBDD)...

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Hlavní autoři: Shim, Jihyun, MacKerell, Alexander D.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2011
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3123535/
https://ncbi.nlm.nih.gov/pubmed/21716805
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/C1MD00044F
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