E. Gelžinytė

Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, Journal of medicinal chemistry.

Neural network activation similarity: a new measure to assist decision making in chemical toxicology

Jonathan M. Goodman, Steve Gutsell, Timothy E. H. Allen, 2020, Chemical science.

Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design.

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, MedChemComm.

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

M. Öeren, E. Gelžinytė, Gábor Csányi, 2023, Journal of chemical theory and computation.