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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Bibliografske podrobnosti
izdano v:Front Pharmacol
Main Authors: Lampa, Samuel, Alvarsson, Jonathan, Arvidsson Mc Shane, Staffan, Berg, Arvid, Ahlberg, Ernst, Spjuth, Ola
Format: Artigo
Jezik:Inglês
Izdano: Frontiers Media S.A. 2018
Teme:
Pharmacology
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6233526/
https://ncbi.nlm.nih.gov/pubmed/30459617
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fphar.2018.01256
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