Matched pairs demonstrate robustness against inter-assay variability - Nelen, Jochem; Pérez-Sánchez, Horacio; De Winter, Hans; Van Rompaey, Dries (Journal of cheminformatics, 2025)
Keywords: Assay noise; Assaying; Brief Report; ChEMBL; Chemistry; Chemistry and Materials Science; Computational Biology/Bioinformatics; Computer Applications in Chemistry; Data curation; Datasets; Documentation and Information in Chemistry; Error reduction; Impact analysis; Information management; Machine learning; Matched structural pairs; Metadata; Noise reduction; Quality assessment; Quality control; Theoretical and Computational Chemistry; Data curation; ChEMBL; Matched structural pairs; Assay noise; Machine learning