Focused On-demand Library for Dual specificity protein phosphatase 13B

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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.

Our top-notch dedicated system is used to design specialised 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

Q9UII6

UPID:

DS13B_HUMAN

Alternative names:

Dual specificity phosphatase SKRP4; Testis- and skeletal-muscle-specific DSP

Alternative UPACC:

Q9UII6; A0A024QZR6; A8K776; A8K782; B3KPY1; B3KXT0; B4DUK0; Q5JSC6; Q6IAR0; Q96GC2; U3KQ82

Background:

Dual specificity protein phosphatase 13B, also known as Dual specificity phosphatase SKRP4 and Testis- and skeletal-muscle-specific DSP, is a unique enzyme that dephosphorylates MAPK8/JNK and MAPK14/p38. Unlike other phosphatases, it does not target MAPK1/ERK2. This protein exhibits intrinsic phosphatase activity towards both phospho-seryl/threonyl and -tyrosyl residues, showcasing similar specific activities in vitro.

Therapeutic significance:

Understanding the role of Dual specificity protein phosphatase 13B could open doors to potential therapeutic strategies. Its ability to selectively dephosphorylate key signaling molecules places it at a pivotal point in cellular signaling pathways, making it a compelling target for drug discovery efforts aimed at modulating these pathways for therapeutic benefit.