Computer-Aided Drug Design Unit

The Computer-Aided Drug Design (CADD) Unit at BCDD employs leading commercial software such as Schrödinger, BioSolveIT, and LigandScout.

The unit’s capabilities include:

• Protein and peptide structure modeling
• Molecular dynamics simulations
• Peptidomimetic design
• Structure-based drug design: virtual screening (docking and pharmacophore), MM/GBSA
• Ligand-based drug design: pharmacophore modeling, QSAR, and machine learning approaches
• Chemoinformatics and scaffold hopping

In addition, the unit maintains an integrated database of small molecules and works closely with the Medicinal Chemistry unit to support ligand optimization, as well as in silico predictions of ADME, toxicity, and drug-like properties.