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Data-Driven Drug Discovery and Molecular Informatics

Elena Gelzinyte

Publications

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules.
E Gelžinytė, M Öeren, MD Segall, G Csányi
– Journal of Chemical Theory and Computation
(2023)
20,
164
(doi: 10.1021/acs.jctc.3c00710)
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
E Gelžinytė, M Öeren, MD Segall, G Csányi
(2023)
(doi: 10.26434/chemrxiv-2023-l85nf-v2)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
WC Witt, C van der Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, CH Ho, WJ Baldwin, M Sachs, J Kermode, N Bernstein, G Csányi, C Ortner
– The Journal of Chemical Physics
(2023)
159,
164101
(doi: 10.1063/5.0158783)
Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
E Gelzinyte
(2023)
(doi: 10.17863/CAM.104854)
ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion
WC Witt, CVD Oord, E Gelžinytė, T Järvinen, A Ross, JP Darby, CH Ho, WJ Baldwin, M Sachs, J Kermode, N Bernstein, G Csányi, C Ortner
(2023)
(doi: 10.48550/arxiv.2309.03161)
(link to publication)
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, N Bernstein
– Journal of Chemical Physics
(2023)
159,
124801
(doi: 10.1063/5.0156845)
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecule
E Gelžinytė, M Öeren, MD Segall, G Csányi
(2023)
(doi: 10.26434/chemrxiv-2023-l85nf)
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, N Bernstein
(2023)
(doi: 10.48550/arxiv.2306.11421)
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, PJ Russell
– Chem Sci
(2020)
11,
7335
(doi: 10.1039/d0sc01637c)
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics
D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider
– J Med Chem
(2018)
61,
5442
(doi: 10.1021/acs.jmedchem.8b00494)
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College

St Catharine's College

Study at Cambridge

About the University

Research at Cambridge