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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...

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Detalles Bibliográficos
Autores principales:	Ahmed, Laeeq, Georgiev, Valentin, Capuccini, Marco, Toor, Salman, Schaal, Wesley, Laure, Erwin, Spjuth, Ola
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2018
Materias:	Methodology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5833896/ https://www.ncbi.nlm.nih.gov/pubmed/29492726 http://dx.doi.org/10.1186/s13321-018-0265-z

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