Case Study: Chiesi automates physicochemical property calculation with KNIME

Automation of Physico-Chemical Properties Calculation and Registration using KNIME

Chiesi, the Italy-based global pharmaceutical company, needed a faster way to make physico-chemical properties available to medicinal chemists so they could prioritize the most promising drug candidates. Working with KNIME and ACD/Labs Percepta, they wanted to automate the calculation and registration of key compound properties such as LogP, LogD, LogS, and pKa across their discovery database.

KNIME implemented an automated workflow using KNIME Analytics Platform and KNIME Server to extract new molecules from an Oracle view, calculate properties through ACD/Labs Percepta, parse and upload results to the corporate database, and generate annotated PNG structure images. The solution has run unattended for more than four years and processed about 50,000 compounds, saving scientists significant time and improving customer satisfaction by delivering property data on demand-free and on schedule.

Chiesi

Andrea Ciacci

Application Scientist