Focused On-demand Library for Cis-aconitate decarboxylase

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 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.

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

A6NK06

UPID:

IRG1_HUMAN

Alternative names:

Aconitate decarboxylase; Aconitate decarboxylase 1; Cis-aconitic acid decarboxylase; Immune-responsive gene 1 protein

Alternative UPACC:

A6NK06

Background:

Cis-aconitate decarboxylase, known by alternative names such as Aconitate decarboxylase 1 and Immune-responsive gene 1 protein, plays a pivotal role in metabolic processes. It catalyzes the production of itaconate, crucial for inhibiting the inflammatory response and regulating the Toll-like receptors-mediated innate immune response. This enzyme's activity extends to antimicrobial and antiviral responses, showcasing its importance in innate immunity.

Therapeutic significance:

Understanding the role of Cis-aconitate decarboxylase could open doors to potential therapeutic strategies. Its involvement in modulating inflammatory responses and antimicrobial activity highlights its potential as a target for developing treatments for inflammatory and infectious diseases.