BioSolveIT Recap of 2024

A Year of Advancing Drug Discovery

BioSolveIT Recap of 2024

In 2024, BioSolveIT continued to empower researchers worldwide with innovative, user-friendly software solutions that accelerate drug discovery. Our commitment to transforming virtual drug discovery has led to the development of intuitive tools designed to help you succeed interactively and efficiently.

This year, we introduced groundbreaking technologies and expanded our global reach, all while maintaining our focus on providing scientifically excellent products. Join us as we revisit the milestones and achievements that made 2024 a remarkable year in advancing computational chemistry.

SeeSAR

  • SeeSAR 14 'Atlas' introduced Chemical Space Docking™ , a novel 3D approach that leverages ultra-large combinatorial chemical spaces to identify potential drug candidates efficiently. This method operates on synthons, constructing promising — or even on-demand compounds while minimizing computational resources.
    Additionally, 'Atlas' offers native support for mmCIF files, aligning with industry standards for handling complex macromolecular structures.
  • With the covalent docking augmentations, we have defined how a complex process can be executed simply and efficiently. The state-of-the-art version of the method automatically recognizes the most common covalent warheads and transforms them into their corresponding forms during the docking run, while also accounting for potential stereochemistry changes.
  • Synergies between SeeSAR and HPSee now enable highly convenient and streamlined virtual screening of larger compound libraries in the context of high-performance computing.
  • Of course, that’s not all. The entire progress of SeeSAR in 2024 can be reviewed in its changelog.
SeeSAR changelog

infiniSee

  • Certainly anticipated by many and widely celebrated was the implementation of the SpaceMACS algorithm in infiniSee as the new Motif Matcher Mode. The lightning fast maximum common substructure (MCS) and exact substructure searches have thrilled not only those working with larger molecules but also those engaged in fragment-based drug design.
  • Subsequently, the mode was expanded with the R group search, enabling even more precise identification of relevant compounds featuring decorations at requested positions.
  • Comparing infiniSee results concisely has been greatly simplified with the introduction of ad hoc libraries. Cross-validation of results allows for more efficient assessment of molecular similarities, and the orthogonality of the methods helps uncover hidden gems.
  • Don't be shy! All the new features can also be found in detail in the elaborate changelog.
infiniSee changelog

HPSee

  • BioSolveIT goes high-performance computing! With our guiding principle of developing efficient software for everyday use, we have created HPSee. This allows computationally intensive workflows to be launched by anyone with ease.
  • Detail-oriented users can perform additional interactions beyond the clean GUI in the Swagger interface, enabling them to incorporate their workflows even more efficiently into their campaigns.
  • Remote docking or Chemical Space Docking™: HPSee is the centerpiece of the next generation of data processing, continually evolving in the upcoming releases to meet the full spectrum of drug discovery needs.
  • Why not dive a little deeper and check out the changelog?
HPSee changelog

infiniSee xREAL

  • It is a special honor to offer the most convenient access to Enamine's largest compound catalog with BioSolveIT's infiniSee xREAL. The product, launched in 2024, is an exclusive version that searches for compounds only within this goldmine, using familiar infiniSee modes.
  • xREAL launched with 2.4 trillion compounds—70 times the size of the REAL Space at that time.
  • Users had the opportunity to test the product for three months without commitment, allowing them to explore its capabilities. And we can tell you — there was A LOT of interest...
  • The changelog may not be very long at the moment, but that will certainly change in the future!
infiniSee xREAL changelog

The Most Popular Webinars

This year, we hosted a variety of exciting webinars and interactive workshops. However, some have particularly captured the interest of the community:

Third place:
A Novel Class of SARS-CoV-2 Mpro Inhibitors: Systematic Design, Synthesis, Biological Evaluation, Antiviral Activity, and Structural Insights

New antivirals are always exciting. In this webinar, state-of-the-art medicinal chemistry was showcased to discover new inhibitors for SARS-CoV-2 Mpro.

Second Place:
infiniSee xREAL: Perspectives on the 2.4-Trillion-Sized Compound Supercluster

More is often better, but it's equally important to put the numbers into a proper context to truly understand how powerful something can be. In this webinar, the new Enamine xREAL Space was examined in detail, and its potential for modern drug discovery was explained.

Watch the recording following this link.

First Place:
Kinase Ligand Design

What can we say, Kinases are popular drug targets. So it's not particularly surprising that this webinar was the most popular of the year. Insights into design perspectives, how to set up a compound optimization campaign, and how to evaluate potential candidates made this webinar a great success.

Watch the recording following this link.

Bigger and Better and More: Chemical Space Updates

In 2024, we have had the opportunity to continue contributing to innovations in the field of Chemical Spaces. The combinatorial compound clusters are the driving force behind massive collections of commercially available molecules, which can exclusively be explored using BioSolveIT technology.
By expanding the reach and accessibility of vast chemical libraries, we empowered researchers to uncover novel compounds and unlock new opportunities in Drug Discovery.

Here’s how we reshaped the boundaries of Chemical Spaces this year:

xREAL Spacenew
2.4×1012 compounds

xREAL ≠ REAL: Developed in collaboration with Enamine, xREAL incorporates synthesis protocols and building blocks into a searchable, on demand compound supercluster. With a high synthesis success rate exceeding 80%, xREAL ensures rapid synthesis and delivery of commercially available compounds..

AMBrosianew
1.1×1011 compounds

A new addition to the vendor Chemical Spaces this year was contributed by Ambinter. In its first version, AMBrosia features 110 billion drug-like entries, opening up new hunting grounds for drug discovery.

REAL Space
7.0×1010 compounds

Over the year, the original REAL Space has grown to 70 billion drug-like compounds. It continues to be a popular resource for research groups around the globe, thanks to Enamine's reliability, attractive pricing, and the quality of the synthesized compounds.

2024 in Highlights

January February March April May June
July August September October November December

Thank You for Making This Year so Successful!

Finally, we would like to thank the entire community for making this year special once again through discussions, scientific exchanges, suggestions, feedback, congratulations, and of course, the fruitful usage of our software. We are always very happy to interact with users to improve our products and take the next step toward bettering them.

In over 30 events across the globe, we had the chance to meet people who are passionate about their field, research, and their work with small molecules.

A heartfelt thank you for 2024, and here's to another successful year full of innovations!

Your BioSolveIT Team