Predicting Off-Target Binding Profiles With Confidence Using Conformal Prediction

• Main Authors: Samuel Lampa (Author), Jonathan Alvarsson (Author), Staffan Arvidsson Mc Shane (Author), Arvid Berg (Author), Ernst Ahlberg (Author), Ola Spjuth (Author)
• Format: Book
• Published: Frontiers Media S.A., 2018-11-01T00:00:00Z.
• Subjects: article
• Online Access: 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...