Dr.
Elena Xerxa

Elena Xerxa holds a diploma in Cellular and Molecular Biology from the University of Rome Tor Vergata and a PhD in Functional and Structural Genomics from the International School of Advanced Studies (SISSA) in Trieste, Italy. Following her PhD, she worked as postdoctoral researcher at the International Centre of Genetic Engineering in Trieste, Italy, where she investigated the molecular effects of protein kinase inhibitors on various leukemia types using classical biochemistry and high-throughput transcriptomic analysis.

Her interest in computational biology deepened during her research experience, prompting her to pursue a Master’s degree in Life Science Informatics at Bonn University, which she completed in April 2023.

Currently, Elena is a research Fellow in Bajorath’s cheminformatics group, where her research focus on medicinal chemistry, machine learning (ML), and the development of computational methods for drug discovery. In addition, she serves as the Life Science Area Coordinator at the Lamarr Institute.

Current research topics:

• Systematic investigation and definition of the best practices for chemical data curation to enhance the reliability of Machine Learning (ML) and deep learning (DL) models.
• Shedding light on the molecular features learned by ML and DL models in tasks related to small drug molecule activity and/or property prediction.
• Exploring structural-activity relationships of protein kinase inhibitors to rationalize their interaction with protein targets and support kinase drug discovery.

Special interests:

Computational data analysis, ML, and Artificial Intelligence (AI) algorithms in drug discovery and related bio-chemical field, with a specific emphasis on enhancing interpretability and explainability of black-box models.