Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction

• Prif Awduron: Samuel Lampa (Awdur), Jonathan Alvarsson (Awdur), Staffan Arvidsson Mc Shane (Awdur), Arvid Berg (Awdur), Ernst Ahlberg (Awdur), Ola Spjuth (Awdur)
• Fformat: Llyfr
• Cyhoeddwyd: Frontiers Media S.A., 2018-11-01T00:00:00Z.
• Pynciau: article
• Mynediad Ar-lein: Connect to this object online.

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...