ESMEC 2025 Workshop with Enamine

ESMEC 2025 Workshop
"Mining from the Largest Drug Catalog: Hit Expansion and Lead Discovery Utilizing Enamine REAL Space"

Welcome to the workshop page by BioSolveIT and Enamine. This year, we are both delighted to contribute to the ESMEC Summer School, focusing on medicinal chemistry opportunities in ultra-large Chemical Spaces.

As this is a hands-on workshop, we will dive into Enamine’s largest compound catalog, the REAL Space, using BioSolveIT’s software together.
This requires the installation of the Chemical Space navigation tool infiniSee, as well as downloading the REAL Space file. On this page, you will find all the necessary steps to gain access to the billion-sized compound collection.

The workshop will take place on Monday, June 30, from 3:00 PM to 5:00 PM.

Step 1: Download infiniSee

Access infiniSee

After the download, install infiniSee on your machine.
Windows, macOS and Linux packages are available.

Step 2: Download the REAL Space

Access REAL Space

The Space file is required for operating within infiniSee.

Step 3: Activate infiniSee

In order to launch infiniSee, start the application and load your license file into the software by either navigating to the file from the start screen or by drag-and-dropping the file into the infiniSee window.

The license file can be downloaded following this link.

Step 4: Load the REAL Space

Now we need to add the REAL Space as a screening source in infiniSee.

(A) Enter the infiniSee with 'New Project' and (B) select any of the mode to enter the interface.

Navigate through (C) 'Settings' → (D) 'Search' → (E) 'Load Chemical Spaces from your file system' → Select the downloaded REAL Space file in the respective folder → Confirm with 'Open'.
The REAL Space will be listed. (F) Confirm with 'Apply'.
That's it! You are all set up for the workshop.

Need some help to set things up?

Ask our support

Topics of the Workshop

Ligand-based exploration of Enamine's REAL Space driven by molecular similarity.
Proximal mining for close analogs of compounds of interest applying fingerprint-based algorithms.
Introduction to pharmacophore-based searches for scaffold hopping and hit expansion.
Creation of tailored target-focused libraries for in-house worklfows (e.g., AI methods).
Fragment-based mining for strutural motifs in a kinase-focused scenario.
Analysis of retrieved results (including medchem-compliant filtering, clustering and distribution assessment of physicochemical properties).

Looking forward to meet you in Urbino!

Want to Explore the Whole BioSolveIT World?

Your license comes with a lot of power and can also be used to access our other tools!

infiniSee xREAL

Take a deeper dive into Enamine's compound cluster with infiniSee xREAL. This exclusive version of infiniSee is able to screen the extended version of the REAL Space, featuring more reactions that expand the molecular hunting grounds.

Learn More

SeeSAR

Test out SeeSAR, BioSolveIT's drug design dashboard for structure- and ligand-based approaches. Perfectly suited for Medicinal Chemists who want to come up with ideas how to improve a compound and to conveniently perform common tasks such as docking and molecule editing.