Dr.
Tiago Janela

Tiago Janela holds a PharmD (Integrated Master’s in Pharmaceutical Sciences) from the University of Lisbon, Portugal, and a PhD in Computational Life Sciences from the University of Bonn, Germany, with a research focus on machine learning (ML) and predictive modeling in computational drug discovery.
During his PhD at Life Science Informatics and Data Science Lab, he worked on developing and benchmarking ML and deep learning (DL) methods for molecular potency prediction and large-scale medicinal chemistry data analysis.
Currently, Tiago is a researcher in the same group, where he supports the coordination of scientific collaborations and investigates artificial intelligence (AI) agents for computational drug discovery, integrating large language models with cheminformatics tools to automate molecular analysis.

He is currently assuming coordination responsibilities on behalf of Elena Xerxa, who is on parental leave.

Current research topics:

• Explainable AI in small drug molecule property prediction tasks.
• Integration of LLMs and AI agent frameworks with cheminformatics workflows for automated molecular analysis.

Special interests:

ML and AI methods in drug discovery, with a particular emphasis on model interpretability, explainability, and the development of robust and meaningful evaluation frameworks.