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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
Q7L8S5

UPID:
OTU6A_HUMAN

ALTERNATIVE NAMES:
DUBA-2

ALTERNATIVE UPACC:
Q7L8S5; B2RPB7

BACKGROUND:
The enzyme OTU domain-containing protein 6A, known alternatively as DUBA-2, specializes in hydrolyzing specific polyubiquitin chains, including 'Lys-27', 'Lys-29', and 'Lys-33' linkages. This activity is essential for regulating ubiquitin-dependent signaling pathways.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of OTU domain-containing protein 6A offers a promising avenue for drug discovery. Its deubiquitinating activity implicates it in vital cellular mechanisms, highlighting its potential as a target for therapeutic intervention.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.