AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cis-aconitate decarboxylase

Available from Reaxense
Predicted by Alphafold

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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

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.

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