CA24124 - Network for the Advancement of Neutropenia Research and Patient Support (Neutro-NARPS)

Friday
23 October 2026
15:00 – 16:00 (CEST)
Organizers

COST ACTION CA24124
Young Neutro-NARPS Group

 
From Molecular Descriptors to Explainable Drug Safety Prediction: A QSAR Case Study in Drug-Induced Neutropenia
 
Assoc. Prof. Gül Karaduman

Associate Professor
Department of Mathematics, Karamanoğlu Mehmetbey University, Karaman, Türkiye

Friday, 23 October 2026, 15:00 – 16:00 (CEST)
Description of the Topic

This presentation will provide an accessible overview of how quantitative structure-activity/toxicity relationship (QSAR/QSTR) modeling and explainable machine learning can support early drug-safety assessment. The talk will introduce the main steps of an interpretable computational workflow, including molecular descriptor generation, leakage-controlled model development, independent and external validation, applicability-domain assessment, and SHAP-based explanation. Drug-induced neutropenia will be used as a case study to illustrate how molecular structure can be translated into predictive and interpretable safety signals. Results from a descriptor-guided Random Forest model will be presented to demonstrate how such approaches may help identify structural patterns associated with neutropenia risk and support toxicity-aware prioritization. The emphasis will be on the broader value, limitations, and practical interpretation of explainable QSAR models rather than on a single modeling result.

References
  • Li, J., Wang, Y., Gao, L., Jia, J., Liu, J., & Jiang, Z. (2026). Drug-induced neutropenia: A comprehensive pharmacovigilance study of the FAERS database. Medicine, 105(16), e48434.
  • Kelleci Celik, F., & Karaduman, G. (2023). Machine learning-based prediction of drug-induced hepatotoxicity: an OvA-QSTR approach. Journal of Chemical Information and Modeling, 63(15), 4602-4614.
  • Karaduman, G., & Çelik, F. K. (2026). Application of artificial intelligence/machine learning in modeling chemical toxicity and ecotoxicity. In Cheminformatic Modeling and Data Gap Filling for a Green and Sustainable Environment (pp. 761-813). Elsevier.
  • Karaduman, G., & Kelleci Celik, F. (2023). 2D‐Quantitative structure–activity relationship modeling for risk assessment of pharmacotherapy applied during pregnancy. Journal of Applied Toxicology, 43(10), 1436-1446.

Dr. Gül Karaduman is an Associate Professor of Mathematics at Karamanoğlu Mehmetbey University, Türkiye. She received her Ph.D. in Mathematics from the University of Texas at Arlington, where her doctoral research focused on mathematical modeling. Her current interdisciplinary research integrates applied mathematics, predictive modeling, explainable machine learning, cheminformatics, QSAR modeling, and in silico toxicology. Her research focuses on developing interpretable, reliable computational approaches for chemical and drug safety assessment, aiming to translate molecular information into meaningful, explainable predictions. She has published extensively on machine learning and QSAR-based approaches for predicting diverse toxicity and drug-safety endpoints.