Focused On-demand Library for Caspase-7

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 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 employ our advanced, specialised process to create 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.

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

P55210

UPID:

CASP7_HUMAN

Alternative names:

Apoptotic protease Mch-3; CMH-1; ICE-like apoptotic protease 3

Alternative UPACC:

P55210; B4DQU7; B5BU45; D3DRB8; Q13364; Q53YD5; Q5SVL0; Q5SVL3; Q96BA0

Background:

Caspase-7, known by alternative names such as Apoptotic protease Mch-3, CMH-1, and ICE-like apoptotic protease 3, plays a pivotal role in programmed cell death processes including apoptosis, pyroptosis, and granzyme-mediated cell death. It preferentially targets Asp-Glu-Val-Asp (DEVD) sequences, indicating its specificity in cleaving proteins involved in cell death execution. Its activation is mediated by upstream proteases, positioning it as an effector caspase in apoptosis.

Therapeutic significance:

Understanding the role of Caspase-7 could open doors to potential therapeutic strategies. Its involvement in apoptosis and inflammation regulation highlights its potential as a target for drug discovery efforts aimed at controlling cell death in diseases.