Focused On-demand Library for Caspase-9

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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 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
Receptor.AI
 
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, also known as Apoptotic protease Mch-6, Apoptotic protease-activating factor 3, and ICE-like apoptotic protease 6, is a key enzyme in the apoptosis pathway. Its activation triggers a cascade leading to the execution of apoptosis through the cleavage of effector caspases such as CASP3 and CASP7. Caspase-9's involvement in DNA damage-induced apoptosis, particularly through the ABL1/c-Abl pathway, and its ability to cleave PARP highlight its critical function in cellular response mechanisms to stress and damage.

THERAPEUTIC SIGNIFICANCE:
The exploration of Caspase-9's functions offers promising avenues for therapeutic intervention. Given its crucial role in apoptosis, targeting Caspase-9 could lead to innovative treatments for diseases where controlling cell death is beneficial, including various forms of cancer. Modulating Caspase-9 activity presents a strategic approach to either promote or inhibit apoptosis, depending on the therapeutic need.

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