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

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q16539

UPID:

MK14_HUMAN

Alternative names:

Cytokine suppressive anti-inflammatory drug-binding protein; MAP kinase MXI2; MAX-interacting protein 2; Mitogen-activated protein kinase p38 alpha; Stress-activated protein kinase 2a

Alternative UPACC:

Q16539; A6ZJ92; A8K6P4; B0LPH0; B5TY32; O60776; Q13083; Q14084; Q8TDX0

Background:

Mitogen-activated protein kinase 14 (MAPK14), also known as p38 alpha, plays a pivotal role in the MAP kinase signal transduction pathway. It is activated by various extracellular stimuli, leading to the phosphorylation of numerous substrates involved in inflammatory responses, stress, and mitogenic stimuli. MAPK14's interaction with kinases and transcription factors facilitates immediate-early gene induction, protein synthesis regulation, and apoptosis inhibition.

Therapeutic significance:

Understanding the role of Mitogen-activated protein kinase 14 could open doors to potential therapeutic strategies. Its involvement in key cellular processes such as inflammation, stress response, and cell proliferation makes it a promising target for drug discovery efforts aimed at treating related diseases.