Focused On-demand Library for Caspase-9

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

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

P55211

UPID:

CASP9_HUMAN

Alternative names:

Apoptotic protease Mch-6; Apoptotic protease-activating factor 3; ICE-like apoptotic protease 6

Alternative UPACC:

P55211; B4E1A3; O95348; Q53Y70; Q5JRU9; Q5UGI1; Q92852; Q9BQ62; Q9UEQ3; Q9UIJ8

Background:

Caspase-9, encoded by the gene with the accession number P55211, plays a pivotal role in the apoptotic pathway. It is activated in a cascade that involves the cleavage of caspase-3 (CASP3) or caspase-7 (CASP7), essential for apoptosis execution. This process is crucial for maintaining cellular homeostasis and responding to DNA damage. Caspase-9's activation is facilitated by its binding to Apaf-1 and is significantly influenced by ABL1/c-Abl in promoting apoptosis following DNA damage. Additionally, it can cleave poly(ADP-ribose) polymerase (PARP), further underscoring its role in apoptosis.

Therapeutic significance:

Understanding the role of Caspase-9 could open doors to potential therapeutic strategies. Its central role in apoptosis makes it a target for developing treatments that require the modulation of cell death, such as in cancer therapy, where the induction of apoptosis in tumor cells could be beneficial.