Focused On-demand Library for Dual specificity tyrosine-phosphorylation-regulated kinase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q92630

UPID:

DYRK2_HUMAN

Alternative names:

Alternative UPACC:

Q92630; B2R9V9; Q9BRB5

Background:

Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Dyrk2) plays a pivotal role in cellular processes such as the mitotic cell cycle, apoptosis, and cytoskeleton organization. It acts downstream of ATM, phosphorylating key proteins like p53/TP53, NFATC1, and EIF2B5, influencing apoptosis, transcription factor activity, and protein synthesis regulation. Dyrk2's involvement in ubiquitin-dependent proteasomal degradation of proteins like MYC, JUN, and TERT underscores its regulatory capacity in cell proliferation and survival.

Therapeutic significance:

Understanding the role of Dual specificity tyrosine-phosphorylation-regulated kinase 2 could open doors to potential therapeutic strategies.