Lucas Ferrando Plo

Candidate Structure Prioritization in Non-Target Screening with Predicted Collision Cross-Sections and Uncertainty Quantification

Lucas Ferrando Plo, Anneli Kruve

Candidate structure prioritization in non-target screening (NTS) can be performed using collision cross-sections (CCSs) predicted by a machine-learning (ML) model, with a threshold on the relative difference between measured and in silico CCSs. Such thresholds generally are heuri…Read more