Multi-objective lead optimization

Lead optimization is a complex process of progressing lead series to a drug candidate by iteratively improving its pharmacodynamic, pharmacokinetic and physical chemistry property profiles. Selvita’s computational chemistry experts have many years of experience in methods involved in lead optimization:

  • Property- fingerprint- and field-based QSAR/QSPR modeling

  • Pharmacophore analysis and shape/field comparison

  • Ligand docking and scoring

  • Virtual screening, both ligand- and structure-based

  • Replacing problematic fragments by scaffold hopping

  • Fragment-based design in collaboration with the crystallography team