AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Glyceraldehyde-3-phosphate dehydrogenase

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.

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 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P04406

UPID:

G3P_HUMAN

Alternative names:

Peptidyl-cysteine S-nitrosylase GAPDH

Alternative UPACC:

P04406; E7EUT4; P00354; Q53X65

Background:

Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) is a pivotal enzyme in glycolysis, catalyzing a crucial step in energy production. Beyond its metabolic role, GAPDH exhibits nitrosylase activities, influencing nuclear functions, cytoskeleton organization, and innate immunity. It is a component of the GAIT complex, modulating inflammatory mRNA translation, and interacts with TRAF2 and TRAF3 to promote NF-kappa-B activation and type I interferon production.

Therapeutic significance:

Understanding the role of Glyceraldehyde-3-phosphate dehydrogenase could open doors to potential therapeutic strategies.

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