Focused On-demand Library for Dual specificity tyrosine-phosphorylation-regulated kinase 1A

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.

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

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.

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

Q13627

UPID:

DYR1A_HUMAN

Alternative names:

Dual specificity YAK1-related kinase; HP86; Protein kinase minibrain homolog

Alternative UPACC:

Q13627; O60769; Q92582; Q92810; Q9UNM5

Background:

Dual specificity tyrosine-phosphorylation-regulated kinase 1A, also known as Dual specificity YAK1-related kinase, HP86, and Protein kinase minibrain homolog, is a multifunctional enzyme with both serine/threonine and tyrosine kinase activities. It plays a pivotal role in DNA damage repair, transcription regulation, cell proliferation, alternative splicing, and cell survival mechanisms.

Therapeutic significance:

This protein's involvement in Intellectual developmental disorder, autosomal dominant 7, underscores its potential as a therapeutic target. Understanding the role of Dual specificity tyrosine-phosphorylation-regulated kinase 1A could open doors to potential therapeutic strategies.