Focused On-demand Library for Adenosine deaminase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Reaxense

upacc

Q9NZK5

UPID:

ADA2_HUMAN

Alternative names:

Cat eye syndrome critical region protein 1

Alternative UPACC:

Q9NZK5; A8K9H4; Q6ICF1; Q86UB6; Q8NCJ2; Q96K41

Background:

Adenosine deaminase 2 (ADA2), also known as Cat eye syndrome critical region protein 1, plays a crucial role in the degradation of extracellular adenosine, a key signaling molecule influencing cellular responses. Its activity is optimized at high adenosine levels, and it binds to cell surfaces via proteoglycans. ADA2 is implicated in regulating cell proliferation and differentiation, independent of its enzymatic function.

Therapeutic significance:

ADA2's involvement in diseases such as Vasculitis, autoinflammation, immunodeficiency, and hematologic defects syndrome, and Sneddon syndrome, underscores its therapeutic potential. Understanding ADA2's role could lead to novel treatments for these conditions, highlighting the importance of research in this area.