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Elena Gelžinytė
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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
442018
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
212018
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
202020
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
152023
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecules
E Gelzinyte, M Öeren, MD Segall, G Csányi
Journal of Chemical Theory and Computation 20 (1), 164-177, 2023
72023
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, ...
The Journal of Chemical Physics 159 (12), 2023
52023
In Silico Approaches to Link Adverse Outcomes to Molecular Initiating Events through AOPs
TEH Allen, AJ Wedlake, AM Middleton, MN Grayson, E Gelžinytė, M Folia, ...
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