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Ensemble-based docking: From hit discovery to metabolism and toxicity predictions

This paper describes and illustrates the use of ensemble-based docking, i.e., using a collection of protein structures in docking calculations for hit discovery, the exploration of biochemical pathways and toxicity prediction of drug candidates. We describe the computational engineering work necessa...

Täydet tiedot

Tallennettuna:
Bibliografiset tiedot
Julkaisussa:Bioorg Med Chem
Päätekijät: Evangelista, Wilfredo, Weir, Rebecca L., Ellingson, Sally R., Harris, Jason B., Kapoor, Karan, Smith, Jeremy C., Baudry, Jerome
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: 2016
Aiheet:
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC5073379/
https://ncbi.nlm.nih.gov/pubmed/27543390
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bmc.2016.07.064
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