Elena Gelžinytė
Cited by
Cited by
Computer-assisted discovery of retinoid X receptor modulating natural products and isofunctional mimetics
D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider
Journal of Medicinal Chemistry 61 (12), 5442-5447, 2018
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design
D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider
MedChemComm 9 (8), 1289-1292, 2018
Neural network activation similarity: a new measure to assist decision making in chemical toxicology
TEH Allen, AJ Wedlake, E Gelžinytė, C Gong, JM Goodman, S Gutsell, ...
Chemical Science 11 (28), 7335-7348, 2020
ACEpotentials. jl: A Julia implementation of the atomic cluster expansion
WC Witt, C van der Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, ...
The Journal of Chemical Physics 159 (16), 2023
wfl Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows
E Gelžinytė, S Wengert, TK Stenczel, HH Heenen, K Reuter, G Csányi, ...
arXiv preprint arXiv:2306.11421, 2023
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecule
E Gelžinytė, M Öeren, MD Segall, G Csányi
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