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infiniSee xREAL

The Supernova of Drug Discovery

The largest hunting ground for drug-like compounds can now be exclusively accessed with infiniSee xREAL — The Chemical Space navigation platform for Enamine's massive molecule catalog.
Developed to mine the most relevant chemistry from the trillion-sized compound collection, infiniSee xREAL enables you to perform fast and efficient screening directly on your own hardware.

The Collaboration to Push the Limits of Accessible Chemical Space

infiniSee xREAL is the result of a long and established relationship between BioSolveIT and Enamine.
With the aim to enable the screening of ultra-vast, combinatorial compound collections for tangible molecules of interest, we launched a new chapter in accelerating early-stage drug discovery follow-up.

BioSolveIT is the pioneer in developing powerful technology for efficient screening of gigantic compounds collections. Over the years, various search methods to mine relevant chemistry have been developed to address modern drug discovery challenges.

Enamine is a globally known and trusted compound supplier, providing access to chemically diverse molecules for agrochemical and drug discovery research. The desired compounds will be delivered to you within a few weeks, offering competitive pricing.

Browsing Trillions on Your Hardware

Yes, you read that right.
Trillions of drug-like compounds only one click away. There is no need for a supercomputer, server cluster, nor a large array of GPUs to run infiniSee xREAL. Its combinatorial approach keeps the requirements minimal, and calculations are completed in a short time.
All data remains entirely on your hardware. You don't even need an internet connection! You won't have to send tasks to a server or disclose confidential data to third parties.

Yet, browsing trillions is not easy. It's a million times larger than millions after all.
Therefore, we recommend a minimum setup of four cores and 32 GB of RAM. Truly a small price to pay to efficiently navigate through trillions of entries.

The Dawn of Trillions of Drug Candidates

  • Chemical Space featuring trillions of drug-like molecules.
  • Exclusive software version to screen xREAL.
  • Perform search on your own hardware. No sharing of data required.
 The novel platform infiniSee xREAL was developed to exclusively screen the largest, accessible compound collection of drug-like molecules.

The massive challenge of browsing trillions of compound entries for molecules of interest represents a struggle for conventional methods. However, with a combinatorial approach, infiniSee xREAL can efficiently and seamlessly execute this task to find compounds similar to a query molecule.
Now, the largest hunting ground created by Enamine so far, is exclusively accessible via infiniSee xREAL.

To operate this platform, no supercomputer or server cluster are required. Perform searches on your own hardware without sharing the data with anyone. Your IP will remain under your control.

The xREAL Space

After billions come the trillions: The xREAL Space redefines the scope of compound collections for research purposes.
It is the largest hunting ground for drug-like compounds and building blocks that is 34 times larger than the original REAL Space that already features an impressive 70 billion drug candidates based on 180 reactions and 159,050 reagents.

With unparalleled chemical diversity derived from Enamine's extensive building blocks and reactions, xREAL further ensures high synthesis success rates exceeding 80%. The Chemical Space is constantly improved with machine learning approaches to to enhance predictive accuracy.

All compounds retrieved from xREAL are commercially available at competitive pricing.

Your Armory for Drug Discovery Challenges

We have listed some use cases to supply you with ideas how to get the most out of infiniSee xREAL:
  • LBDD: Retrieve compounds based on molecular similarity. Several search methods enable you to perform orthogonal screening to improve enrichment of hit candidates and to discover compounds matching your needs.
  • FBDD: Screen for compounds containing your fragment as an exact substructure. The numbers vastly exceed any enumerated lists and significantly expand your tool portfolio.
  • SBDD: Create chemically diverse subsets of molecules for ultra-large virtual screening and docking studies of commercially available compounds.
  • SAR analysis: Discover close analogs featuring diverse modifications to explore the Chemical Space around a compound of interest.
  • Go from de novo or ML/AI approaches into tangibles. Use xREAL to find closely-related, accessible compounds for suggestions generated by other methods.
  • Generate custom libraries for your workflows and ML/AI approaches.

Chemical Space Exploration Toolbox

infiniSee xREAL is the exclusive infiniSee version that solely screens the massive Enamine catalog.

The platform features powerful algorithms dedicated to efficiently navigate in the trillion-sized Chemical Space to deliver the most relevant chemistry:
  • Various search modes to retrieve compounds based on your needs:
    • Scaffold Hopper: Retrieves compounds based on fuzzy pharmacophore features.
    • Analog Hunter: Similarity of mined compounds is based on molecular fingerprints.
    • Motif Matcher: Extracts molecules based on maximum common substructure — or an exact substructure that you define.
  • Handy tools for postprocessing in the Analyzer Mode:
    • Browse through your results and apply filters to find the perfect candidates.
    • Analyse your results with property histograms.
    • Cluster your compounds based on Bemis-Murcko scaffolds and skeletons.
    • Predict ADME properties with the Optibrium module.
  • Export your results in different formats, and create custom libraries of accessible compounds.

Learn more about the Chemical Space navigation platform

infiniSee Search Modes

Preview:
infiniSee xREAL Version 6.2 — Echo Prime

The most powerful platform for navigating Enamine's largest source for screening compounds and building blocks is here: infiniSee xREAL!
  • The first release of Enamine's xREAL Space features 2.4 trillion molecules — almost 50-times more drug-like compounds than the original REAL Space. infiniSee xREAL exclusively screens this valuable compound collection.
  • infiniSee xREAL comes with the full scope of the Chemical Space navigation platform infiniSee. As usual, using a query molecule, users can screen for related compounds with the Scaffold Hopper, Analog Hunter, and Motif Matcher.
  • Results can then subsequently be loaded and managed in the Analyzer Mode to cherry pick the best candidates.


For older versions and an elaborate changelog please visit here.

Help
Beginners Guide (PDF)

FAQ

  1. RAM: 32 GB is the minimum, anything beyond is better.
  2. CPU: Four and more cores are recommended. Our tools are not very hungry — yet they profit from multiple CPUs, because they have parallelized algorithms implemented. If in doubt rather choose more, yet slower CPUs than one faster one.
  3. Graphics: It is important to know that a local graphics card is mandatory for infiniSee xREAL.

Update to the latest drivers, and check — even if Windows tells you that you are up-to-date. Lenovo and other computers with onboard graphics, please navigate to this link to check if there is a newer driver available for you.
An elaborated list of the respective operating system (OS) requirements can be found here.
After performing a search with infiniSee xREAL your results will be presented in a table.
The ID of the respective result molecule is shown in the "Name" column.
Compounds can be ordered by sending a quote request to Enamine with the following information:
Requested structures in SMILES or SD format, Compound ID (concatenated), and amount requested.

Please send your request to libraries@enamine.net.
No. infiniSee xREAL exclusively operates on Enamine's xREAL Space.

If you would like to explore other make-on-demand Chemical Spaces, please use our classical infiniSee version.
infiniSee xREAL can calculate and predict following parameters of a molecule that can be further used for filtering steps and compound assessment: Molecular weight, logP, topological polar surface area (TPSA) of a compound, H-bonds, H-bond acceptors and donors, heavy atoms, aromatic rings, maximum ring size, total charge, and more. You can also calculate and filter for following numbers: odd torsions, heavy atoms, (aromatic) rings, aromatic atoms, nitrogen and oxygen atoms, halogens, stereo centers, stereo bonds, and rotatable bonds. With this you can easily tailor your filters for particular compound features and
Furthermore, infiniSee xREAL supports the Optribrium expansion to predict a variety of important ADME parameters for further compound assessment:
ADME parameter
2C9 pKi Cytochrome P450 CYP2C9 pKi prediction. Affinity prediction of the compound to bind at the enzyme involved in several metabolic drug pathways.
2D6 affinity category Cytochrome P450 CYP2D6 classification. Compounds are predicted to be in one of four categories: ‘low’ for compounds with a pKi<5, ‘medium for compounds with a pKi between 5 and 6, ‘high for compounds with a pKi between 6 and 7, and ‘very high’ for compounds with a pKi>7.
BBB category Classification of compounds into ‘+’-category if log([brain]:[blood])≥-0.5 and ‘-’category if log([brain]:[blood])<-0.5.
BBB log([brain]:[blood]) Logarithm of brain-blood partition coefficient of a compound. Can be used as indicator for CNS active compounds.
HIA category Human intestinal absorption classification. Compound which are predicted to be absorbed ≥30% are classified with ‘+’, compounds which are predicted to be absorbed <30% are classified with ‘-’.
P-gp category P-glycoprotein 1 (also known as multidrug resistance protein 1 (MDR1) and ATP-binding cassette sub-family B member 1 (ABCB1)) transport classification. Predicts if a compound is a substrate of P-gp.
PPB90 category Plasma protein binding classification. Predicts a classification of ‘low’ for compounds which are <90% bound and high for compounds which are >90% bound.
hERG pIC50 Prediction of pIC50 values for inhibition of human Ether-a-go-go Related Gene (hERG) potassium channels expressed in mammalian cells.
logD Logarithm of n-octanol-water partition coefficient (also known as n-octanol-water partition ratio) at fixed physiological pH 7.4. Used to describe the relationship between lipophilicity and hydrophilicity of an ionized compound.
logP Logarithm of n-octanol-water partition coefficient. Used to describe the relationship between lipophilicity and hydrophilicity of a neutral compound.
logS Logarithm of intrinsic aqueous solubility in µM for neutral compounds.
logS @ pH 7.4 Logarithm of intrinsic aqueous solubility at physiological pH 7.4 in µM for ionized compounds.