AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Serine/threonine-protein kinase 38

Available from Reaxense
Predicted by Alphafold

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.

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

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.

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

Q15208

UPID:

STK38_HUMAN

Alternative names:

NDR1 protein kinase; Nuclear Dbf2-related kinase 1

Alternative UPACC:

Q15208; Q503A1

Background:

Serine/threonine-protein kinase 38, also known as NDR1 protein kinase and Nuclear Dbf2-related kinase 1, plays a crucial role as a negative regulator of MAP3K1/2 signaling. It is instrumental in converting MAP3K2 from its phosphorylated form to its non-phosphorylated form, thereby inhibiting MAP3K2 autophosphorylation. This regulatory mechanism is vital for maintaining cellular homeostasis and signaling fidelity.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase 38 could open doors to potential therapeutic strategies. Its regulatory function in MAP3K1/2 signaling pathways suggests its involvement in cellular processes critical for health and disease. Exploring its mechanisms further could unveil novel targets for drug discovery and intervention.

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