Focused On-demand Library for Calpastatin

Focused On-demand Libraries - Reaxense 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.

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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 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

P20810

UPID:

ICAL_HUMAN

Alternative names:

Calpain inhibitor; Sperm BS-17 component

Alternative UPACC:

P20810; B7Z468; G5E946; G5E9D3; O95360; Q05DE8; Q7Z4K0; Q96D08; Q9H1Z5

Background:

Calpastatin, known as a Calpain inhibitor and also identified as Sperm BS-17 component, plays a crucial role in inhibiting calpain, a calcium-dependent cysteine protease. This protein is pivotal in the process of postmortem tenderization of meat and is believed to be involved in muscle protein degradation in living tissue.

Therapeutic significance:

The involvement of Calpastatin in Peeling skin with leukonychia, acral punctate keratoses, cheilitis, and knuckle pads, a disease caused by variants affecting its gene, highlights its potential as a target for therapeutic intervention. Understanding the role of Calpastatin could open doors to potential therapeutic strategies.