Skip to main content

Eugene Muratov

Assoc. Director, Molecular Modelling Lab Associate Professor

Eugene Muratov, Ph.D.

Associate Professor


301 Pharmacy Lane, 301 Beard Hall, CB# 7568, Chapel Hill, NC, 27599-7568

Eugene N. Muratov, Ph.D., is an expert in the fields of computational medicinal chemistry, cheminformatics, and computational toxicology. The main areas of Muratov’s research combine the development of data science methodologies and tools, and practical applications of these tools for various fields of science. Theoretical areas include the development of descriptors for compound mixtures, new workflows for biomolecular data curation and analysis, development and application of knowledge graphs, approaches for QSAR model validation, and merging ligand- and structure-based approaches for drug discovery and computational toxicology into a solid pipeline. There are several ongoing applied projects, including antiviral and antimicrobial research, identification of compounds with desired polypharmacological profiles, modeling of all skin-related (sensitization, penetration, irritation, and corrosion) and acute (oral, respiratory, etc.) toxicities, modeling and optimization of ADMET properties, and computer-aided molecular design of compounds with the desired characteristics (antiviral activity, selectivity to certain receptors, etc.).

As can be gleaned from Muratov’s list of publications (more than 180 peer-reviewed papers, 2 books, and 9 book chapters), his research has had a major impact in the area of computational drug discovery and toxicology, where he employs QSAR modeling and other cheminformatics approaches to discover novel compounds with desired properties. In recent years, Muratov has also expanded his research interest towards the exploration of biomedical knowledge graphs to discover functional connections between important biomedical entities. As an academic educator, he has provided his mentorship to more than 30 undergraduate and graduate students in the USA, Ukraine, Moldova, and Brazil. In 2019, Muratov co-founded Predictive, LLC, a specialized company developing novel alternative in-silico methods to animal testing.

  1. Kuz’min, A. Artemenko, E. Muratov*. Hierarchical QSAR Technology on the Base of Simplex Representation of Molecular Structure. // J. Comp-Aid Mol Des. 2008; V. 22 P.403-421
  2. Muratov*, E. Varlamova, A. Artemenko, P. Polishchuk, V. Kuz’min. Existing and Developing Approaches for QSAR Analysis of Mixtures // Mol. Informatics – 2012, – Vol. 31.- P. 202-221
  3. Fourches, E. Muratov, A. Tropsha. Curation of chemogenomics data. // Nature Chem. Bio. – 2015. – Vol. 11. – P. 535
  4. Muratov, J. Bajorath, R. Sheridan, I. Tetko, D. Filimonov, V. Poroikov, T. Oprea, I. Baskin, A. Varnek, A. Roitberg, O. Isayev, S. Curtalolo, D. Fourches, Y. Cohen, A. Aspuru-Guzik, D. Winkler, D. Agrafiotis, A. Cherkasov, A. Tropsha. QSAR Without Borders // Chem. Soc. Rev. 2020. – Vol. 49. – P. 3525-3564
  5. Bobrowski, C. Melo-Filho, D. Korn, V. Alves, K. Popov, S. Auerbach, C. Schmitt, N. Moorman, E. Muratov*, A. Tropsha. Learning from history: do not flatten the curve of antiviral research! // Drug Discov. Today. 2021. – Vol. 25. – P. 1604-1613
  6. Bobrowski, L. Chen, R. Eastman, Z. Itkin, P. Shinn, C. Chen, H. Guo, W. Zheng, S. Michael, A. Simeonov, M. Hall, A. Zakharov, E. Muratov*. Synergistic and Antagonistic Drug Combinations against SARS-CoV-2. // Mol. Ther. 2021. – Vol. 29. – P. 873-885
  7. VM Alves, JVB Borba, RC Braga, DR Korn, N Kleinstreuer, K Causey, A Tropsha, D Rua, E Muratov*. PreS/MD: Predictor of Sensitization Hazard for Chemical Substances Released from Medical Devices // Tox. Sci. 2022. – Vol. 189. – P. 250-259
  8. D Korn, AJ Thieme, VM Alves, M Yeakey, JVVB Borba, SJ Capuzzi, C. Bizon, S. Edwards, R. Chirkova, C. Colvis, N. Southall, C. Austin, Muratov*, A Tropsha. Defining clinical outcome pathways // Drug Discov. Today. 2022. – Vol. 27. – P. 1671-1678
  9. JVB Borba, VM Alves, RC Braga, DR Korn, K Overdahl, AC Silva, S Hall, E Overdahl, N Kleinstreuer, J Strickland, D Allen, C Andrade, E Muratov*, A Tropsha. STopTox: An in Silico Alternative to Animal Testing for Acute Systemic and Topical Toxicity // Env. Health. Perspectives. 2022. – Vol. 130. – DOI. 10.1289/EHP9341.
  10. Z Sessions, T Bobrowski, HJ Martin, JMT Beasley, A Kothari, T Phares, M Li, VM Alves, MT Scotti, NJ Moorman, R Baric, A Tropsha, EN Muratov*. Praemonitus praemunitus: can we forecast and prepare for future viral disease outbreaks? // FEMS Microbiology Reviews. – 2023. – Vol. 47. – P. fuad048.