BiophysicsLiving Journal of Computational Molecular SciencePeer-reviewed
Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance
Raquel López-Ríos de Castro, Jaime Rodrı́guez-Guerra, David Schaller…·John D. Chodera
This paper describes the development of KinoML, a framework for structure-enabled machine learning in drug discovery, focusing on kinases, and highlights key lessons in data management and model reproducibility.