AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for cAMP-dependent protein kinase catalytic subunit beta

Available from Reaxense
Predicted by Alphafold

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

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

P22694

UPID:

KAPCB_HUMAN

Alternative names:

-

Alternative UPACC:

P22694; B1APG4; B4DKB0; B4E2Q1; Q14VH1; Q59GC0; Q5BNE9; Q5BNF0; Q5BNF1; Q5BNF2; Q5BNF3; Q5CZ92; Q5T1K3; Q7Z3M1; Q8IYR5; Q8IZQ0; Q96B09

Background:

The cAMP-dependent protein kinase catalytic subunit beta plays a pivotal role in mediating cAMP-dependent signaling across various biological processes. This includes cell proliferation, differentiation, and regulation of microtubule dynamics, among others. Its activity is crucial for the phosphorylation of specific substrates that influence cellular mechanisms and ion flux.

Therapeutic significance:

Linked to Cardioacrofacial dysplasia 2, a disease characterized by dysmorphic facial features, cardiac defects, and limb anomalies, understanding the role of cAMP-dependent protein kinase catalytic subunit beta could open doors to potential therapeutic strategies.

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