Mario Öeren

Tallinn University of Technology — EE

Computer Science · Physical Sciences

11h-index405citations40works0.32yr avg
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Research Topics

Computational Drug Discovery Methods(12), Crystallography and molecular interactions(10), Crystallization and Solubility Studies(10), X-ray Diffraction in Crystallography(10), Supramolecular Chemistry and Complexes(7)

Publications40 total

Improving Predictions of Molecular Properties with Graph Featurization and Heterogeneous Ensemble Models
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Addressing common metabolism problems in drug discovery with in silico methods
Drug Metabolism and Pharmacokinetics·2025
Predicting the Host-guest Binding Gibbs Free Energy for Anion Guests
2025Open Access
Mechanochemically driven covalent self-assembly of a chiral mono-biotinylated hemicucurbit[8]uril
Cell Reports Physical Science·2024· 1 citedOpen Access
Mechanochemically-Driven Self-Assembly of a Chiral Mono-Biotinylated Hemicucurbit[8]uril
2024Open Access
From quantum mechanics to metabolism pathways
Drug Metabolism and Pharmacokinetics·2024
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
Journal of Chemical Theory and Computation·2023· 25 citedOpen Access
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
2023· 1 citedOpen Access
Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning
Xenobiotica·2023· 4 cited
Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecule
2023· 2 citedOpen Access
Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs
Journal of Chemical Information and Modeling·2023· 8 cited
Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning
Journal of Medicinal Chemistry·2022· 21 cited
An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials
Journal of Medicinal Chemistry·2021· 19 citedOpen Access
Binding Between Cyclohexanohemicucurbit[n]urils and Polar Organic Guests
Frontiers in Chemistry·2021· 3 citedOpen Access
An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials
2020· 1 citedOpen Access
An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials
2020· 1 citedOpen Access
Dynamic Chiral Cyclohexanohemicucurbit[12]uril
2020Open Access
Dynamic Chiral Cyclohexanohemicucurbit[12]uril
2020Open Access
Predicting reactivity to drug metabolism: beyond P450s—modelling FMOs and UGTs
Journal of Computer-Aided Molecular Design·2020· 19 cited
Dynamic chiral cyclohexanohemicucurbit[12]uril
Chemical Communications·2020· 8 citedOpen Access
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Frequent Co-authors

Riina Aav(20), Sandra Kaabel(13), Jasper Adamson(11), Kari Rissanen(11), Matthew Segall(11), Filip Topić(10), Elena Prigorchenko(10), Ivar Järving(8), Anniina Kiesilä(8), Elina Kalenius(8), Mart Reimund(8), Aivar Lõokene(8), Hans J. Reich(8), Margus Lopp(6), Maria Fomitšenko(6), Toomas Tamm(6), Peter Hunt(6), Tõnis Kanger(5), Artur Noole(4), Maksim Ošeka(4)