AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein-glutamine gamma-glutamyltransferase K

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.

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.

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 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

P22735

UPID:

TGM1_HUMAN

Alternative names:

Epidermal TGase; Transglutaminase K; Transglutaminase-1

Alternative UPACC:

P22735; B4DWR7; Q197M4

Background:

Protein-glutamine gamma-glutamyltransferase K, also known as Transglutaminase-1, plays a pivotal role in the cross-linking of proteins and the conjugation of polyamines to proteins. It is crucial for the formation of the stratum corneum by cross-linking epidermal proteins, and is involved in cell proliferation. This protein's alternative names include Epidermal TGase and Transglutaminase K.

Therapeutic significance:

Transglutaminase-1 is directly associated with Ichthyosis, congenital, autosomal recessive 1, a disorder marked by abnormal skin scaling. Understanding the role of Transglutaminase-1 could open doors to potential therapeutic strategies for this and related keratinization disorders.

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