Hit Identification (In Silico, Structural and Biophysical Approaches)
These services allow the early identification and prioritisation of druggable targets for paediatric diseases. Explainable AI (XAI) and machine-learning methods are applied to clinical and omics datasets to rank potential drug targets, taking paediatric-specific constraints into account. Ligand- and structure-based virtual screening of small molecules and peptide libraries is performed, supported by binding-site modelling. Hits are prioritised through binding interaction studies and biophysical assays, such as SPR, MST, and ITC, to assess affinity and kinetics. The outputs include ranked hit molecules, in silico disease models, and preliminary druggability assessments.
