Focused On-demand Library for Acidic mammalian chitinase

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.

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.

We employ our advanced, specialised process to create 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

Q9BZP6

UPID:

CHIA_HUMAN

Alternative names:

Lung-specific protein TSA1902

Alternative UPACC:

Q9BZP6; Q32W79; Q32W80; Q3B866; Q5U5Z5; Q5VUV4; Q86UD8; Q9ULY3; Q9ULY4

Background:

Acidic mammalian chitinase, known as Lung-specific protein TSA1902, plays a crucial role in the body's defense mechanisms. It degrades chitin and chitotriose, substances found in the cell walls of fungi and exoskeletons of nematodes, contributing to the immune response against these pathogens. This protein is also pivotal in the T-helper cell type 2 (Th2) immune response, inflammation, and in protecting lung epithelial cells from apoptosis through AKT1 phosphorylation.

Therapeutic significance:

Understanding the role of Acidic mammalian chitinase could open doors to potential therapeutic strategies. Its involvement in immune response and cell protection highlights its potential as a target for treating respiratory diseases and conditions characterized by excessive inflammation or immune dysregulation.