Focused On-demand Library for Calcineurin subunit B type 2

Focused On-demand Libraries - Reaxense 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 our partner 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 sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of 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

Reaxense

upacc

Q96LZ3

UPID:

CANB2_HUMAN

Alternative names:

Calcineurin B-like protein; Calcineurin BII; PPP3R1-like; Protein phosphatase 2B regulatory subunit 2; Protein phosphatase 3 regulatory subunit B beta isoform

Alternative UPACC:

Q96LZ3; Q5VTR4; Q7Z4V8; Q8WYJ4

Background:

Calcineurin subunit B type 2, also known as Calcineurin B-like protein, Calcineurin BII, and several other names, plays a crucial role as a regulatory subunit of calcineurin. This protein is pivotal in conferring calcium sensitivity to calcineurin, a calcium-dependent, calmodulin-stimulated protein phosphatase. Its involvement in calcium signaling pathways underscores its importance in cellular processes.

Therapeutic significance:

Understanding the role of Calcineurin subunit B type 2 could open doors to potential therapeutic strategies. Its central function in calcium signaling pathways suggests that modulation of its activity could have significant implications for diseases where calcium signaling is disrupted.