Widespread False Negatives in DNA-Encoded Library Data: How Linker Effects Impair Machine Learning-Based Lead Prediction

Chem. Sci., 2025, Accepted Manuscript DOI: 10.1039/D5SC00844A, Edge Article Alba Lucia Montoya Arias, Adam Hogendorf, Steven Tingey, Aadarsh Kuberan, Lik Hang Yuen, Herwig Schüler, Raphael Franzini DNA-encoded chemical libraries (DECLs) have become integral to early-stage drug discovery, yielding active compounds and extensive labeled datasets for machine learning (ML)-based prediction of bioactive molecules. However, the information content...