Computational Chemistry

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