AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA damage-inducible transcript 3 protein

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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

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.

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

P35638

UPID:

DDIT3_HUMAN

Alternative names:

C/EBP zeta; C/EBP-homologous protein; C/EBP-homologous protein 10; CCAAT/enhancer-binding protein homologous protein; Growth arrest and DNA damage-inducible protein GADD153

Alternative UPACC:

P35638; F8VS99

Background:

DNA damage-inducible transcript 3 protein, also known as DDIT3, plays a pivotal role in the endoplasmic reticulum stress response. It functions as a multifunctional transcription factor, essential in cell cycle arrest and apoptosis under stress conditions. DDIT3 negatively regulates CCAAT/enhancer-binding protein (C/EBP) function while activating genes crucial for the inflammatory response and cellular stress mechanisms.

Therapeutic significance:

DDIT3's involvement in myxoid liposarcoma, through chromosomal aberration, highlights its potential as a therapeutic target. Understanding the role of DDIT3 could open doors to potential therapeutic strategies for treating soft tissue tumors and managing ER stress-related diseases.

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