This application demonstrates the use of Discngine Pharmacophore Graph in lead hopping strategy. The goal is to identify new lead compounds, structurally different from the reference (query) compounds and having similar biological activity. The method reduces a molecular structure to a Pharmacophore Graph by grouping together atoms, based on their pharmacophoric properties and the functional group they belong to.
To start, click on a drug name in the « Top Drugs » list on the left, the application returns the top 100 hits at a score threshold of 0.6. The higher graph matching score, the better. The lower the fingerprint based similarity, the more structurally different the compounds. For example, selecting Ambien as a reference compound would return compounds such as those below.
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