Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction

Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction

Ligand-based models can be used in drug discovery to obtain an early indication of potential off-target interactions that could be linked to adverse effects. Another application is to combine such models into a panel, allowing to compare and search for compounds with similar profiles. Most contempor...

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Bibliographic Details
Main Authors: Samuel Lampa, Jonathan Alvarsson, Staffan Arvidsson Mc Shane, Arvid Berg, Ernst Ahlberg, Ola Spjuth
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-11-01
Series:Frontiers in Pharmacology
Subjects:
target profiles
predictive modeling
conformal prediction
machine learning
off-target
adverse effects
Online Access:https://www.frontiersin.org/article/10.3389/fphar.2018.01256/full

Internet

https://www.frontiersin.org/article/10.3389/fphar.2018.01256/full

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