AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Growth arrest and DNA damage-inducible protein GADD45 alpha

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

Our high-tech, dedicated method is applied to construct targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

P24522

UPID:

GA45A_HUMAN

Alternative names:

DNA damage-inducible transcript 1 protein

Alternative UPACC:

P24522; Q5TCA7; Q5TCA8

Background:

Growth arrest and DNA damage-inducible protein GADD45 alpha, also known as DNA damage-inducible transcript 1 protein, plays a pivotal role in cellular responses to DNA damage. It regulates p38 MAPKs in T-cells, inhibiting p88 phosphorylation and activity, which is crucial for cell cycle progression and DNA repair mechanisms. Additionally, it influences PCNA interaction with CDK complexes, enhancing DNA excision repair and controlling cell entry into the S phase.

Therapeutic significance:

Understanding the role of Growth arrest and DNA damage-inducible protein GADD45 alpha could open doors to potential therapeutic strategies. Its involvement in DNA repair and cell cycle regulation highlights its potential as a target for developing treatments for conditions characterized by DNA damage and aberrant cell cycle progression.

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