Focused On-demand Library for Caspase-8

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

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

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's 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.