Focused On-demand Library for Indoleamine 2,3-dioxygenase 1

Focused On-demand Libraries - Receptor.AI 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.


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 Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening 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.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
P14902

UPID:
I23O1_HUMAN

ALTERNATIVE NAMES:
Indoleamine-pyrrole 2,3-dioxygenase

ALTERNATIVE UPACC:
P14902; E5RGR8; F6M9T7; Q540B4

BACKGROUND:
The enzyme Indoleamine 2,3-dioxygenase 1, alternatively named Indoleamine-pyrrole 2,3-dioxygenase, catalyzes the essential first step in the degradation of tryptophan along the kynurenine pathway. It is instrumental in immune system regulation, contributing to peripheral immune tolerance by modulating T-cell activity, which includes inhibiting their division, inducing apoptosis, and fostering the development of regulatory T-cells.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Indoleamine 2,3-dioxygenase 1 offers a promising avenue for identifying novel therapeutic approaches. Its critical role in immune regulation and the suppression of tumor immunity positions it as a valuable target for drug discovery efforts aimed at enhancing immune responses against tumors or managing immune-related disorders.

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