This short post shows how to quickly analyze larger collections of structures and check for common and different parts among such large sets of structures.
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The highly requested and long-awaited interaction search is finally here! Given the great amount of structural data we have at hand, the ability to mine ligand-protein complexes based on the interactions they create was a missing piece in our analytics toolbox.
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Select a couple of amino acids in the binding site of your protein and retrieve, in a matter of minutes, other structures in the database which contain a similar subpocket. Similar meaning, similar features arranged similarly in 3D space. This is what the new subpocket search feature will allow you to do in the next release of 3decision!
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Last year, we set out a process to improve the user experience in 3decision. After years of gathering feedback and interviewing key users, we knew it was time to address the design and workflow flaws in the user interface. With the help of User Studio, an external UI/UX design company, we went through a deep refactoring and restyling of the front-end. The resulting work will be available in the next upcoming release of 3decision (3decision v2)!
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As we explained in our previous article, the number of biomolecular structures available for computational analysis is increasing daily, which, for SBDD translates to ever-greater opportunities for discovery.
But wait, is that actually true?
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Discover the challenges and opportunities in Structure-Based Drug Discovery (SBDD).
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