Focused On-demand Library for Deaminated glutathione amidase

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our high-tech, dedicated method is applied to construct 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.

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

Reaxense

upacc

Q86X76

UPID:

NIT1_HUMAN

Alternative names:

Nitrilase homolog 1

Alternative UPACC:

Q86X76; B1AQP3; D3DVF4; O76091

Background:

Deaminated glutathione amidase, also known as Nitrilase homolog 1, plays a crucial role in metabolite repair by catalyzing the hydrolysis of the amide bond in N-(4-oxoglutarate)-L-cysteinylglycine. This reaction is essential for disposing of harmful deaminated glutathione, thereby safeguarding cellular integrity. Its involvement in cell growth and apoptosis underscores its significance, with loss of expression linked to enhanced cell growth, resistance to DNA damage stress, and a higher incidence of NMBA-induced tumors.

Therapeutic significance:

Understanding the role of Deaminated glutathione amidase could open doors to potential therapeutic strategies. Its tumor suppressor properties and ability to enhance apoptotic responsiveness in cancer cells highlight its potential as a target for cancer therapy. The protein's function as a negative regulator of primary T-cells further underscores its therapeutic relevance.