Focused On-demand Library for Mitogen-activated protein kinase kinase kinase 7

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.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening 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 stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
O43318

UPID:
M3K7_HUMAN

ALTERNATIVE NAMES:
Transforming growth factor-beta-activated kinase 1

ALTERNATIVE UPACC:
O43318; B2RE27; E1P523; O43317; O43319; Q5TDN2; Q5TDN3; Q5TDT7; Q9NTR3; Q9NZ70

BACKGROUND:
The protein Mitogen-activated protein kinase kinase kinase 7, known alternatively as Transforming growth factor-beta-activated kinase 1, is an essential component of the MAP kinase signal transduction pathway. It orchestrates cellular responses to environmental stimuli by activating MAP2Ks, p38 MAPKs, and c-jun N-terminal kinases, and plays a key role in NF-kappa-B activation.

THERAPEUTIC SIGNIFICANCE:
Involvement of MAP3K7 in Frontometaphyseal dysplasia 2 and Cardiospondylocarpofacial syndrome highlights its potential as a target for therapeutic intervention. These diseases, with features like skeletal dysplasia and cardiac defects, underscore the therapeutic significance of understanding MAP3K7's role.

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