AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Mitogen-activated protein kinase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Reaxense

upacc

P28482

UPID:

MK01_HUMAN

Alternative names:

ERT1; Extracellular signal-regulated kinase 2; MAP kinase isoform p42; Mitogen-activated protein kinase 2

Alternative UPACC:

P28482; A8CZ64

Background:

Mitogen-activated protein kinase 1 (MAPK1), also known as Extracellular signal-regulated kinase 2 (ERK2), plays a pivotal role in the MAP kinase signal transduction pathway. It is involved in various cellular processes including growth, adhesion, survival, and differentiation. MAPK1 mediates its effects through phosphorylation of numerous substrates across different cellular compartments, influencing transcription, translation, and cytoskeletal rearrangements.

Therapeutic significance:

MAPK1's involvement in Noonan syndrome 13, characterized by congenital heart defects, facial dysmorphia, and a risk of juvenile myelomonocytic leukemia, underscores its therapeutic potential. Targeting MAPK1 could lead to innovative treatments for this syndrome and its associated complications.

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