AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

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.

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