Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We utilise our cutting-edge, exclusive workflow to develop focused libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.


PARTNER
Receptor.AI
 
UPACC
Q96HA7

UPID:
TONSL_HUMAN

ALTERNATIVE NAMES:
Inhibitor of kappa B-related protein; NF-kappa-B inhibitor-like protein 2; Nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor-like 2

ALTERNATIVE UPACC:
Q96HA7; B5MDP0; C9JKB1; C9JNV8; Q13006; Q9UGJ2

BACKGROUND:
Tonsoku-like protein, identified by its involvement in the MMS22L-TONSL complex, is integral to the repair of double-strand breaks, a critical aspect of cellular recovery and genome stability. It facilitates homologous recombination, a key mechanism in repairing DNA replication errors and ensuring the integrity of genetic information.

THERAPEUTIC SIGNIFICANCE:
The association of Tonsoku-like protein with Spondyloepimetaphyseal dysplasia, sponastrime type, underscores its therapeutic potential. By targeting the mechanisms of DNA repair and genome integrity that Tonsoku-like protein influences, novel treatments for this and possibly other genetic conditions could be developed.

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