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:
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Property- fingerprint- and field-based QSAR/QSPR modeling
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Pharmacophore analysis and shape/field comparison
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Ligand docking and scoring
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Virtual screening, both ligand- and structure-based
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Replacing problematic fragments by scaffold hopping
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Fragment-based design in collaboration with the crystallography team