Assoc. Prof. Dr. Vildan Enisoğlu Atalay from ITU Informatics Institute is leading a series of cutting-edge research projects using in silico modeling and machine learning techniques to accelerate drug discovery in critical disease areas.
- The first project, funded by TÜBİTAK 1002, aims to develop novel drug candidates targeting resistance mechanisms in Chronic Myeloid Leukemia (CML), particularly focusing on dual-site inhibition of ABL1 through both ATP and allosteric binding pockets. The study will explore enhanced derivatives of current tyrosine kinase inhibitors (TKIs) and their oral absorption profiles.
- A second project investigates the potential of antioxidant molecules for treating Alzheimer’s disease through acetylcholinesterase inhibition. This research combines molecular docking simulations with machine learning models trained on known antioxidant structures. It aims to identify new candidates from the ZINC15 database with superior binding affinity compared to FDA-approved drugs such as donepezil and galantamine.
- Finally, a TÜBİTAK 2209-A project under her supervision focuses on repurposing FDA-approved orphan drugs for cardiovascular diseases. Conducted by undergraduate researcher Sefa Mert Güney, the study explores shared mechanisms and pathways among existing drugs to suggest cost-effective, fast-track treatment alternatives.