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Updated: May 11, 2026

Optimization of Processing Technology for Tiebangchui with Zanba Based on CRITIC Combined with Box-Behnken Response Surface Method
Published on: May 12, 2023
Analyzing compound and project progress through multi-objective-based compound quality assessment
J Willem M Nissink1, Sébastien Degorce
1AstraZeneca, Oncology Innovative Medicines, Mereside, Alderley Park, Macclesfield, SK10 4TG, UK. willem.nissink@astrazeneca.com
Background:
Compound-quality scoring methods designed to evaluate multiple drug properties concurrently are useful to analyze and prioritize output from drug-design efforts. However, formalized multiparameter optimization approaches are not widely used in drug design.
Methods:
We rank molecules synthesized in drug-discovery projects using simple and aggregated desirability functions reflecting medicinal chemistry 'rules'. Our quality score deals transparently with missing data, a key requirement in drug-hunting projects where data availability is often limited. We further estimate confidence in the interpretation of such a compound-quality measure.
Conclusion:
Scores and associated confidences provide systematic insight in the quality of emerging chemical equity. Tracking quality of synthetic output over time yields valuable insight into the progress of drug-design teams, with potential applications in risk and resource management of a drug portfolio.
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