AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

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 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening 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 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

P36507

UPID:

MP2K2_HUMAN

Alternative names:

ERK activator kinase 2; MAPK/ERK kinase 2

Alternative UPACC:

P36507

Background:

Dual specificity mitogen-activated protein kinase kinase 2, also known as ERK activator kinase 2 or MAPK/ERK kinase 2, plays a pivotal role in cellular signaling by catalyzing the phosphorylation of threonine and tyrosine residues in MAP kinases. It is instrumental in activating ERK1 and ERK2 MAP kinases, and its interaction with KSR1 or KSR2 facilitates BRAF activation, highlighting its central role in cell proliferation and differentiation processes.

Therapeutic significance:

The protein's involvement in Cardiofaciocutaneous syndrome 4, characterized by heart defects, intellectual disability, and distinctive facial features, underscores its therapeutic significance. Understanding the role of Dual specificity mitogen-activated protein kinase kinase 2 could open doors to potential therapeutic strategies for managing this complex disorder.

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