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Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets
BACKGROUND: Computational approaches have emerged as an instrumental methodology in modern research. For example, virtual screening by molecular docking is routinely used in computer-aided drug discovery. One of the critical parameters for ligand docking is the size of a search space used to identif...
Gardado en:
| Publicado en: | J Cheminform |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Springer International Publishing
2015
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4468813/ https://ncbi.nlm.nih.gov/pubmed/26082804 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-015-0067-5 |
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