Focused On-demand Library for Mitogen-activated protein kinase 11

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

Q15759

UPID:

MK11_HUMAN

Alternative names:

Mitogen-activated protein kinase p38 beta; Stress-activated protein kinase 2b; p38-2

Alternative UPACC:

Q15759; A8K730; B0LPG1; B7Z630; E7ETQ1; L7RT27; O00284; O15472; Q2XNF2

Background:

Mitogen-activated protein kinase 11 (MAPK11), also known as p38 beta, plays a pivotal role in the MAP kinase signal transduction pathway. This kinase is involved in cellular responses to extracellular stimuli such as pro-inflammatory cytokines or physical stress, leading to the activation of transcription factors. MAPK11's functions are largely redundant with MAPK14, targeting a wide range of proteins for phosphorylation, including kinases like RPS6KA5/MSK1 and transcription factors such as CREB1 and NF-kappa-B.

Therapeutic significance:

Understanding the role of Mitogen-activated protein kinase 11 could open doors to potential therapeutic strategies.