Focused On-demand Library for 3-mercaptopyruvate sulfurtransferase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

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

P25325

UPID:

THTM_HUMAN

Alternative names:

Alternative UPACC:

P25325; A8MZ34; B3KP52; J3KPV7; O75750; Q6FHN9

Background:

3-mercaptopyruvate sulfurtransferase (3MST) plays a pivotal role in sulfur metabolism, facilitating the transfer of sulfur ions to various compounds, including cyanide, thereby detoxifying it. This enzyme is integral to thiosulfate biosynthesis and acts as an antioxidant. It works alongside cysteine aminotransferase in the brain, retina, and vascular endothelial cells to produce hydrogen sulfide (H2S), a key synaptic modulator and neuroprotectant.

Therapeutic significance:

Understanding the role of 3-mercaptopyruvate sulfurtransferase could open doors to potential therapeutic strategies.