Focused On-demand Library for Mitogen-activated protein kinase kinase kinase 5

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


We use our state-of-the-art dedicated workflow for designing focused 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 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
Receptor.AI
 
UPACC
Q99683

UPID:
M3K5_HUMAN

ALTERNATIVE NAMES:
Apoptosis signal-regulating kinase 1; MAPK/ERK kinase kinase 5

ALTERNATIVE UPACC:
Q99683; A6NIA0; B4DGB2; Q5THN3; Q99461

BACKGROUND:
Apoptosis signal-regulating kinase 1, known as MAPK/ERK kinase kinase 5, plays a crucial role in the MAP kinase pathway, essential for cell fate decisions, including differentiation and survival. It activates the MKK/JNK and p38 MAPK cascades, influencing AP-1 transcription factors, pivotal in apoptosis and immune responses. This kinase responds to various stressors, including oxidative stress and inflammatory signals, underscoring its importance in cellular stress response mechanisms.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Apoptosis signal-regulating kinase 1 reveals its potential in developing therapeutic strategies. Its central role in apoptosis, differentiation, and the immune response positions it as a promising target for drug discovery, aiming to modulate these critical cellular processes in disease contexts.

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