Ivan Čmelo

National Computational Infrastructure — Australia

Computer Science · Physical Sciences

4h-index169citations24works0.32yr avg
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Research Topics

Computational Drug Discovery Methods(12), Chemistry and Chemical Engineering(6), Machine Learning in Materials Science(4), DNA and Nucleic Acid Chemistry(3), RNA and protein synthesis mechanisms(3)

Publications24 total

The Tsetlin Machine: A “Third Way” in QSAR Modelling
2026Open Access
A Rigorous Statistical Benchmark of the Tsetlin Machine: A Novel Rule-Based Method Exceeding SOTA for QSAR Prioritisation
2026Open Access
Correction to “Sequence-Dependent Shape and Stiffness of DNA and RNA Double Helices: Hexanucleotide Scale and Beyond”
Journal of Chemical Information and Modeling·2025Open Access
Sequence-Dependent Shape and Stiffness of DNA and RNA Double Helices: Hexanucleotide Scale and Beyond
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
SARS-CoV-2 ORF8 sequence conservation and mutational analysis — insight into the influence of dataset size on identifying top mutations
2025Open Access
Sequence-dependent shape and stiffness of DNA and RNA double helices: hexanucleotide scale and beyond
2025Open Access
Synthesis and Biochemical Evaluation of Ethanoanthracenes and Related Compounds: Antiproliferative and Pro-Apoptotic Effects in Chronic Lymphocytic Leukemia (CLL)
Pharmaceuticals·2024Open Access
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
Molecular Informatics·2024· 1 citedOpen Access
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
2024· 1 citedOpen Access
Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library
2023· 1 citedOpen Access
Profiling and analysis of chemical compounds using pointwise mutual information
Journal of Cheminformatics·2021· 11 citedOpen Access
Additional file 1 of Profiling and analysis of chemical compounds using pointwise mutual information
Figshare·2021Open Access
Additional file 3 of Profiling and analysis of chemical compounds using pointwise mutual information
Figshare·2021Open Access
Profiling and analysis of chemical compounds using pointwise mutual information
Research Square (Research Square)·2020Open Access
New psychoactive substances on dark web markets: From deal solicitation to forensic analysis of purchased substances
Drug Testing and Analysis·2020· 19 cited
Counterfeit benzodiazepines—A phantom menace
International Journal of Clinical Practice·2020· 4 citedOpen Access
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
Research Square (Research Square)·2020Open Access
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
Journal of Cheminformatics·2020· 125 citedOpen Access
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
2020· 2 citedOpen Access
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
2020· 5 citedOpen Access
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Frequent Co-authors

Daniel Svozil(16), Milan Voršilák(11), Michal Kolář(7), M. Isabel Agea(4), Martin Šícho(4), Johannes Kirchmair(4), David Sedlák(4), Petr Bartůněk(4), Darren Fayne(4), Wim Dehaen(3), Ya Chen(3), Pavlína Slavníková(3), Marek Cuker(3), Eva Matoušková(3), Marie Zgarbová(3), Petr Jurečka(3), Filip Lankaš(3), Bronislav Jurásek(2), Martin Kuchař(2), Shubhangi Kandwal(2)