Focused On-demand Library for Calpain-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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our top-notch dedicated system is used to design specialised 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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

A6NHC0

UPID:

CAN8_HUMAN

Alternative names:

New calpain 2; Stomach-specific M-type calpain

Alternative UPACC:

A6NHC0; B2RXL2

Background:

Calpain-8, also known as New calpain 2 and Stomach-specific M-type calpain, is a calcium-regulated non-lysosomal thiol-protease. It plays a crucial role in membrane trafficking within gastric surface mucus cells, potentially influencing the membrane dynamics of mucus cells through interactions with coat protein. This protein is also involved in the proteolytic cleavage of the beta-subunit of the coatomer complex, suggesting a significant role in cellular processes.

Therapeutic significance:

Understanding the role of Calpain-8 could open doors to potential therapeutic strategies. Its involvement in membrane trafficking and proteolytic processes within gastric cells highlights its importance in gastrointestinal health and disease.