Most bioactive molecules contain a ring system as a central structural element. It not only determines the molecule's shape but also hugely affects biological activity and physicochemical properties.
Dr. Peter Ertl in his recent article ‘Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings’ analyzed one billion molecules to determine the most potent rings that tend to be a part of active compounds more often. He also determined what rings are often seen in active molecules to specific targets.
Our Molecular Modeling team picked up this approach and analyzed Chemspace stock for the presence of the bioactive ring moieties, described in this article. As a result, they obtained a compound set containing molecules that might be active against a selection of targets.
If you find this set a great fit for you, you can download the set at the top of the page.
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