Efficient iterative virtual screening with Apache Spark and conformal prediction

Efficient iterative virtual screening with Apache Spark and conformal prediction

Abstract 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,...

Full description

Bibliographic Details
Main Authors: Laeeq Ahmed, Valentin Georgiev, Marco Capuccini, Salman Toor, Wesley Schaal, Erwin Laure, Ola Spjuth
Format: Article
Language:English
Published: BMC 2018-03-01
Series:Journal of Cheminformatics
Subjects:
Virtual screening
Docking
Conformal prediction
Cloud computing
Apache Spark
Online Access:http://link.springer.com/article/10.1186/s13321-018-0265-z

Internet

http://link.springer.com/article/10.1186/s13321-018-0265-z

Similar Items