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.
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 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.
Our library distinguishes itself through several key aspects:
partner
Reaxense
upacc
Q08188
UPID:
TGM3_HUMAN
Alternative names:
Transglutaminase E; Transglutaminase-3
Alternative UPACC:
Q08188; A8K5N6; B2RCR6; D3DVX1; O95933; Q32ML9; Q32MM0
Background:
Protein-glutamine gamma-glutamyltransferase E, also known as Transglutaminase E or Transglutaminase-3, plays a crucial role in the formation of isopeptide cross-links between glutamine and lysine residues in proteins. It is pivotal in the development of the cornified envelope in keratinocytes and hardening of the inner root sheath in hair follicles by cross-linking structural proteins.
Therapeutic significance:
Understanding the role of Protein-glutamine gamma-glutamyltransferase E could open doors to potential therapeutic strategies for conditions like Uncombable hair syndrome 2, where it is implicated due to gene variants affecting its expression.