Chemoinformatics in the age of AI

When: Thursday, April, 2 2026 | 8:30
Where: via Microsoft Teams, click on button below

Organized by:
Department of Natural Sciences, Deree – The American College of Greece

In collaboration with:
Department of Computing and Mathematics, Deree – The American College of Greece

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About the lecture

Dr. Georgia Kythreoti, Chair of the Department of Natural Sciences at Deree – The American College of Greece, cordially invites you to attend a guest lecture by Professor Shoba Ranganathan, Honorary Professor of Bioinformatics in Applied Biosciences at Macquarie University in Sydney. This session will explore the transformative integration of artificial intelligence (AI) and machine learning (ML) into the field of chemoinformatics.

The lecture provides a comprehensive overview of chemoinformatics, focusing on the essential role of computational methodologies in the storage, classification, and analysis of small-molecule data. As the backbone of modern drug and bioactive ligand discovery, these informatics techniques enable a “quantum leap” in research efficiency.

Core Methodologies & The AI Revolution

Professor Ranganathan will discuss fundamental in silico tools such as virtual screening, molecular docking, and QSAR modeling. While these remain essential for predicting molecular properties, the arrival of AI-driven approaches—specifically deep learning—has significantly enhanced predictive accuracy. These technologies facilitate automated large-scale data analysis and the identification of novel compounds within massive chemical datasets, expanding the scope of what is possible in the lab.

Practical Research Applications

The presentation will conclude with two specific case studies from Professor Ranganathan’s research group, illustrating the real-world impact of these technologies:

• Anti-Parasitic Compounds: An in silico approach to screening for novel treatments.
• Olfactory Receptors: The discovery of agonists targeting ectopic human olfactory receptors implicated in disease.

 

 

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About the lecturer

Professor Shoba Ranganathan

Shoba Ranganathan is currently an Honorary Professor of Bioinformatics in Applied Biosciences at Macquarie University in Sydney, Australia, following 18 years of service as Chair of Bioinformatics, during which she made substantial contributions to the advancement of research, education, and international collaboration in the field. Her research interests include genome annotation, transcriptome analysis, structural bioinformatics, immunoinformatics, genome-phenome analysis, biological networks, biodiversity informatics and cheminformatics.

Professor Ranganathan serves as a Fellow of the International Society of Computational Biology and of the Australian Bioinformatics and Computational Biology Society, as an Editor-in-Chief of Elsevier’s Encyclopedia of Bioinformatics and Computational Biology and as a Scientific Advisor Institute of Bioinformatics and Applied Biotechnology in Bengaluru, India. She has also served as the president of the Asia-Pacific Bioinformatics Network.

In recognition of her contributions, she received multiple awards, including the 2023 Outstanding Contributions to the International Society for Computational Biology, the 2018 Australian Bioinformatics and Computational Biology Society Honorary Senior Fellowship and as the first UNESCO Chair of Biodiversity Informatics in 2006.