Focused On-demand Library for Mitogen-activated protein kinase kinase kinase 14

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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 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

Q99558

UPID:

M3K14_HUMAN

Alternative names:

NF-kappa-beta-inducing kinase; Serine/threonine-protein kinase NIK

Alternative UPACC:

Q99558; A8K2D8; D3DX67; Q8IYN1

Background:

Mitogen-activated protein kinase kinase kinase 14, also known as NF-kappa-beta-inducing kinase and Serine/threonine-protein kinase NIK, plays a pivotal role in immune response regulation. It activates NF-kappa-B, a key transcription factor in inflammatory and immune responses, through the non-canonical pathway by promoting the proteolytic processing of NFKB2/P100.

Therapeutic significance:

Understanding the role of Mitogen-activated protein kinase kinase kinase 14 could open doors to potential therapeutic strategies. Its exclusive involvement in NF-kappa-B activation positions it as a critical target for modulating immune responses in various diseases.