Focused On-demand Library for Caspase-8

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.

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 procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q14790

UPID:

CASP8_HUMAN

Alternative names:

Apoptotic cysteine protease; Apoptotic protease Mch-5; CAP4; FADD-homologous ICE/ced-3-like protease; FADD-like ICE; ICE-like apoptotic protease 5; MORT1-associated ced-3 homolog

Alternative UPACC:

Q14790; O14676; Q14791; Q14792; Q14793; Q14794; Q14795; Q14796; Q15780; Q15806; Q53TT5; Q8TDI1; Q8TDI2; Q8TDI3; Q8TDI4; Q8TDI5; Q96T22; Q9C0K4; Q9UQ81

Background:

Caspase-8, known for its roles as apoptotic cysteine protease, is pivotal in programmed cell death, including apoptosis, necroptosis, and pyroptosis. It acts as a molecular switch, initiating the cleavage and activation of effector caspases, thereby mediating cell death through various pathways. Its involvement in the extrinsic apoptosis pathway, through the formation of the death-inducing signaling complex (DISC), underscores its critical function in cellular homeostasis.

Therapeutic significance:

Caspase-8 deficiency leads to a disorder resembling autoimmune lymphoproliferative syndrome (ALPS), marked by lymphadenopathy, splenomegaly, and recurrent infections. This highlights the protein's crucial role in immune system regulation and presents it as a target for therapeutic intervention in related immunodeficiency disorders.