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Serato DJ Pro 3.0.3.749 Multilingual (Win 圆4).Adobe Lightroom Classic 2023 v12.2.1 Multilingual (Win 圆4).Understand similarity in a glimpse, with intuitive color-coding. Navigate through vast Chemical Spaces at unprecedented speed. Involving distinct Chemical Spaces increases your chances of finding accessible molecules you would have missed otherwise. No matter how big your in-house library and no matter how many compounds you acquire to add to it, it will only be a tiny fraction of what your chemists are capable of synthesizing. 2019) due to the design and setup of the spaces, as well as the diversity of the employed building blocks. The number of identical structures in sets from different spaces was found to be extremely low (Lessel et al. The ingenious twist of infiniSee is the possibility of searching not only in colossal Chemical Spaces, but the ability to also comb through spaces of different origins. Optionally, you can define fuzzy pharmacophores to increase the diversity of scaffolds or request important molecular structures to be present in the hits. Results will be delivered within typically less than a minute on a standard laptop. infiniSee opens the possibility to screen billions of compounds through its similarity search technology by navigating vast Chemical Spaces and searching for distant neighbors of a query molecule. Sources of fragments can be either combinatorial libraries or any fragment-generating procedure. The underlying concept of infiniSee is strikingly easy: Instead of searching already "assembled" molecules, we instead perform a combinatorial build-up of compounds from "fragments". With infiniSee you can finally compare apples and oranges. Collaboration with our partners allows delivery of desired hits within few weeks. infiniSee finds molecules which are distant at first sight, yet very close in chemistry and pharmacophore-based action.įrom virtual to vial within days! Only what is highly likely to be formed in the lab will be proposed during infiniSee's Chemical Space navigation. 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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