Cheminformatics
As soon as a potential target has been identified, for instance with our proprietary upstream analysis approach, the next question will be about drugs that may bind to that target. To adress this and related problems, we incorporated several stand-alone cheminformatics tools in our product range.
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Based on the world’s largest data collections pertaining to the biological activities of chemical compounds and their structures, PASS and PharmaExpert enable users to identify potential lead structures out of millions of chemical substances, thereby efficiently shortening development times for specific drugs or molecular probes for research purposes.
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PharmaExpert analyzes the relationships between biological activities, drug-drug interactions and multiple targeting of chemical compounds and selects compounds that have a pre-defined biological activity. It helps answer a question like “How to select the most promising compounds among those known to interact with the selected protein?
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Particularly valuable for experts is the program GUSAR, which enables construction of highly specific models based on own data sets.
