Mine compound libraries for interesting scaffold hops.

Neighbors infinisee Distant neighbors in action infiniSee will show you why it considers something alike. Similarity between a query and hit molecules is pleasingly visualized for you to select compounds effortlessly. Wouldn't it be better and more promising if you can search in the whole pool or even thousands of them?įind molecules in unprecedented, large spaces of 1014 structures and more, or search your own in-house library for actives. But who can guarantee that the perfect molecule is in one of the 5-10 cups you take from the pool? Chances at best are 1 in a million. High-throughput virtual screening (HTVS) usually involves around five to ten millions of compounds which would be the same as looking for one specific grain in five to ten cups of sand.

Now, think of these individual grains of sand to represent possible drug candidates and you are looking for the one golden molecule. This volume, in turn, contains approximately 1013 grains of sand. Let's start with a thought experiment: If you fill an Olympic-size swimming pool with sand, you need a volume equal to approximately 10,000,000 cups of coffee. Given a template or query molecule, infiniSee returns unexpectedly similar molecules. Based on similarity, infiniSee finds molecules of interest in screening libraries or Chemical Spaces of infinite size. InfiniSee is your Chemical Space navigation platform.

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