Predicting target profiles with confidence as a service using docking scores

Predicting target profiles with confidence as a service using docking scores

Abstract Background Identifying and assessing ligand-target binding is a core component in early drug discovery as one or more unwanted interactions may be associated with safety issues. Contributions We present an open-source, extendable web service for predicting target profiles with confidence us...

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Bibliographic Details
Main Authors: Laeeq Ahmed, Hiba Alogheli, Staffan Arvidsson McShane, Jonathan Alvarsson, Arvid Berg, Anders Larsson, Wesley Schaal, Erwin Laure, Ola Spjuth
Format: Article
Language:English
Published: BMC 2020-10-01
Series:Journal of Cheminformatics
Subjects:
Predicted target profiles
Virtual screening
Drug discovery
Conformal prediction
AutoDock Vina
Apache Spark
Online Access:http://link.springer.com/article/10.1186/s13321-020-00464-1

Internet

http://link.springer.com/article/10.1186/s13321-020-00464-1

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