Cheminformatics Analysis: Ligand & Structure Based

• Scientific Background

Nikoletta received her Diploma of Chemical Engineering from National Technical University of Athens, Greece (2014-2019). Her diploma thesis was entitled “Development of a Mathematical Programming Model for Material Grouping and Computational Estimation of their Adverse Effects”. After finishing her studies, she continued as a postgraduate student in Biomedical Engineering Master Program at the Medical School of University of Crete.

• CAPSTONE project
  

Nikoletta will develop Machine Learning (ML) and Artificial Intelligence (AI) approaches which will improve the efficiency of the drug discovery process and will accelerate the drug design cycle. The main goal is to develop and implement AI-based methodology for identifying in the chemical space novel active compounds that can simultaneously satisfy essential optimization goals such as activity, selectivity, physicochemical and ADMET properties. She will also focus on developing such methodologies for lead generation and lead optimization of ERAP/IRAP inhibitors.

• Supervisory team

Dr Afantitis Antreas

• Contact

koutroumpa[at]novamechanics.com

• More on Nikki's project