AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

 Fig. 1. The sreening 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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q10588

UPID:

BST1_HUMAN

Alternative names:

ADP-ribosyl cyclase 2; Bone marrow stromal cell antigen 1; Cyclic ADP-ribose hydrolase 2

Alternative UPACC:

Q10588; B2R6A2; Q1XII0; Q5U0K0; Q96EN3

Background:

ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 2, also known as Bone marrow stromal cell antigen 1, plays a pivotal role in calcium signaling by catalyzing the synthesis and hydrolysis of cyclic ADP-beta-D-ribose (cADPR). This enzyme's activity is crucial for the mobilization of intracellular calcium, a key regulator of cellular functions and signaling pathways. Its involvement in pre-B-cell growth highlights its significance in cellular development and immune response.

Therapeutic significance:

Understanding the role of ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 2 could open doors to potential therapeutic strategies. Its central role in calcium signaling and immune cell development positions it as a promising target for drug discovery, aiming to modulate immune responses and treat diseases with dysregulated calcium signaling.

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