Focused On-demand Library for Dual specificity mitogen-activated protein kinase kinase 2

Details

Focused On-demand Libraries - Receptor.AI 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 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 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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P36507

UPID:
MP2K2_HUMAN

ALTERNATIVE NAMES:
ERK activator kinase 2; MAPK/ERK kinase 2

ALTERNATIVE UPACC:
P36507

BACKGROUND:
The protein Dual specificity mitogen-activated protein kinase kinase 2, known alternatively as ERK activator kinase 2 or MAPK/ERK kinase 2, is a crucial enzyme in the phosphorylation of MAP kinases. It activates ERK1 and ERK2 MAP kinases and is essential for BRAF activation in a KSR1 or KSR2-dependent manner. This activation process is critical for cell growth and differentiation.

THERAPEUTIC SIGNIFICANCE:
Given its role in Cardiofaciocutaneous syndrome 4, which manifests through a spectrum of congenital anomalies including heart defects and intellectual disability, Dual specificity mitogen-activated protein kinase kinase 2 represents a key target for therapeutic intervention. Exploring its function further could lead to novel treatments for this and potentially other related disorders.

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