Physical and Theoretical Chemistry

Computational Approaches to Drug and Molecular Design

This track highlights computational methods for studying molecular binding, structure, flexibility, and chemical activity. Presentations may cover docking, molecular dynamics, free-energy calculations, pharmacophore modelling, and virtual screening. Researchers will examine how theoretical descriptors can support the prediction of potency, selectivity, and molecular behaviour. Machine learning methods for compound prioritization may also be discussed. Experimental validation and biological testing will remain important parts of the research process. Applications will include pharmaceuticals, diagnostics, therapeutic molecules, and personalized medicine.