AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Mitogen-activated protein kinase 13

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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

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 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

O15264

UPID:

MK13_HUMAN

Alternative names:

Mitogen-activated protein kinase p38 delta; Stress-activated protein kinase 4

Alternative UPACC:

O15264; O14739; O15124; Q5U4A5; Q6FI46; Q9UNU0

Background:

Mitogen-activated protein kinase 13 (MAPK13), also known as p38 delta, is a serine/threonine kinase pivotal in the MAP kinase signal transduction pathway. It is involved in cellular responses to extracellular stimuli, including pro-inflammatory cytokines and physical stress, leading to the activation of transcription factors such as ELK1 and ATF2. MAPK13 phosphorylates a wide range of proteins, playing roles in protein translation regulation, cytoskeletal remodeling, UV irradiation response, keratinocyte differentiation, apoptosis, and skin tumor development.

Therapeutic significance:

Understanding the role of Mitogen-activated protein kinase 13 could open doors to potential therapeutic strategies.

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