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Efficient iterative virtual screening with Apache Spark and conformal prediction
BACKGROUND: Docking and scoring large libraries of ligands against target proteins forms the basis of structure-based virtual screening. The problem is trivially parallelizable, and calculations are generally carried out on computer clusters or on large workstations in a brute force manner, by docki...
Uloženo v:
| Vydáno v: | J Cheminform |
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| Hlavní autoři: | , , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Springer International Publishing
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5833896/ https://ncbi.nlm.nih.gov/pubmed/29492726 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-018-0265-z |
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