Dr. Bono Lučić
Senior Research Associate
Ruđer Bošković Institute
My research interest is in molecular modelling - the development and application of methods and models for structure-property activity in chemistry and the life sciences. The molecular structures analysed are small compounds, peptides and proteins and the properties analysed are physical/chemical properties and biological activities that are important for drug development and environmental protection, such as water solubility, lipophilicity, antimicrobial activity, antioxidant activity or toxicity and carcinogenicity to living organisms. When developing models and methods, I tend to focus (as much as possible) on the simplicity of the model and to include informative variables (descriptors), i.e. those that contain useful and interpretable structural information. My research interests in recent years relate to the improvement of:
(1) protocols for model validation,
(2) the estimation and evaluation of the random accuracy of data and model predictions resulting from the monotonicity of input data, and
(3) the model structure, represented by the number of optimised parameters.
(4) Recent results also relate to modelling the structure and characterising the structural properties of (membrane) proteins based on their 3D structure predicted by the AlphaFold2 algorithm. We plan to develop/introduce new statistical measures for evaluating the quality of classification models, taking into account randomness due to the low/high complexity of the data and models.