SeeSAR is your intuitive, visual drug design platform. Covering every step of your drug discovery process — from virtual screening to fragment-based design — SeeSAR fosters ideation in the most fun and comprehensive way.
infiniSee is your Chemical Space navigation platform. Based on similarity, infiniSee finds molecules of interest in screening libraries or Chemical Spaces of almost infinite size. Given a template or query molecule, infiniSee returns unexpectedly similar molecules.
infiniSee
Navigate through vast Chemical Spaces at unprecedented speed.
Understand similarity in a glimpse, with intuitive color-coding.
Self-explanatory interface. Simply drag your query and get started.
Navigate through vast Chemical Spaces at unprecedented speed.
Understand similarity in a glimpse, with intuitive color-coding.
Self-explanatory interface. Simply drag your query and get started.
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. This volume, in turn, contains approximately 1013 grains of sand. Now, think of these individual grains of sand to represent possible drug candidates and you are looking for the one golden molecule. 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. 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... Wouldn’t it be better and more promising if you can search in the whole pool or even thousands of them?
This is what infiniSee and Chemical Spaces are all about.
Find molecules in unprecedented, large spaces of 1014 structures and more, or search your own in-house library for actives.
Similarity between a query and hit molecules is pleasingly visualized for you to select compounds effortlessly. infiniSee will show you why it considers something alike.
Mine compound libraries for interesting scaffold hops. infiniSee finds molecules which are distant at first sight, yet very close in chemistry and pharmacophore-based action.
From 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. Collaboration with our partners allows delivery of desired hits within few weeks.
Find molecules in unprecedented, large spaces of 1014 structures and more, or search your own in-house library for actives.
Similarity between a query and hit molecules is pleasingly visualized for you to select compounds effortlessly. infiniSee will show you why it considers something alike.
Mine compound libraries for interesting scaffold hops. infiniSee finds molecules which are distant at first sight, yet very close in chemistry and pharmacophore-based action.
From 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. Collaboration with our partners allows delivery of desired hits within few weeks.
With infiniSee you can finally compare apples and oranges. 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”. Sources of fragments can be either combinatorial libraries or any fragment-generating procedure. 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. Results will be delivered within typically less than a minute on a standard laptop. Optionally you can request fuzzy pharmacophores to increase the diversity of scaffolds or define important molecular structures to be present in the hits.
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. The number of identical structures in sets from different spaces was found to be extremely low (Lessel et al. 2019) due to the design and setup of the spaces, as well as the diversity of the employed building blocks. 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. Involving distinct Chemical Spaces increases your chances of finding accessible molecules you would have missed otherwise.
Sometimes the perfect solution is within reach in your own compound library without realization. You can design your own Chemical Space with your accumulated, in-house knowledge and resources. Reactions and building blocks can be defined to create massive numbers of virtual compounds. Multiple big pharma companies built their own, in-house Chemical Spaces to search for scaffold alternatives to reduce costs and time.
infiniSee opens the possibility to screen billions of compounds through its similarity search technology. Search in one of our partners’ Chemical Spaces to obtain commercially available compounds (GalaXi™ and REAL Space™) or literature-based virtual Chemical Space with high likelihood of synthetic accessibility (KnowledgeSpace™).
Desired compounds of our partners can be purchased and delivered to your table within weeks.
The latest update of this Chemical Space now covers over 2 billion tangible molecules. In close collaboration with WuXi LabNetwork we created a novel Chemical Space ready for you to download and search. This space contains a lot of unique chemical intellectual property for your research, and compounds can be created on demand upon request with WuXi. GalaXi™ has been shaped from WuXi LabNetwork’s building blocks and reaction schemes that have been properly checked to deliver high quality results. High quality processing has been ensured using our CoLibri software.
Download
In partnership with Enamine Ltd. we built the world's largest collection of commercially available compounds, 15 billion molecules. We coded the Enamine synthesis protocols and in stock starting materials as a searchable Chemical Space using our CoLibri technology. REAL Space™ allows for efficient hit exploration, from finding previously unknown analogs to scaffold hopping. The Chemical Space is based on 185 Enamine synthesis protocols and in-stock building blocks. It provides an escape from availability bias of current stock screening collections towards intellectual property free areas.
DownloadKnowledgeSpace™ is comprised of more than one hundred literature reactions including ring-closures, coupling, substitutions, and multi-component reactions. The result is a literature-based virtual Chemical Space covering hundreds of billions of virtual products with high likelihood of synthetic accessibility. This space is ready for searching but can also serve as a blueprint for customization, capitalizing on your proprietary building blocks and chemistry protocols.
DownloadSynthetic access is the key to success in practically all pharmaceutical research projects. What can be made – easily enough – decides in the end what is actually made. CoLibri is a toolkit for Chemical Space exploration that transforms synthetic know-how into a Chemical Space, constituting huge numbers of virtual but synthetically accesible compounds.
Learn More
The latest version of infiniSee comes with conveniently pre-installed, free-of-charge Chemical Spaces for you to directly start your search. If you want to use your own library or Chemical Space, or search in an updated version of the on-demand Chemical Spaces, you can easily implement them in infiniSee.
Feature Trees (short: FTrees) is a highly efficient software tool for pharmacophore-style similarity searching, facilitating virtual HTS. The Feature Tree descriptor captures a molecule’s overall topology and its pharmacophore properties. The similarity of two such descriptors is based on an alignment (shown above by the color-coding of related functional groups).
Find out more about FTrees here
In publications please cite infiniSee with the respective version number as follows:
infiniSee version 2.1.0; BioSolveIT GmbH, Sankt Augustin, Germany, 2021, www.biosolveit.de/infiniSee
