Focused On-demand Library for Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2

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 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.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

O95340

UPID:

PAPS2_HUMAN

Alternative names:

Sulfurylase kinase 2

Alternative UPACC:

O95340; Q9BZL2; Q9P0G6; Q9UHM1; Q9UKD3; Q9UP30

Background:

Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2, also known as Sulfurylase kinase 2, plays a crucial role in the sulfate activation pathway. This enzyme mediates the transfer of sulfate to ATP, producing adenosine 5'-phosphosulfate (APS), and then transfers a phosphate group to APS, yielding 3'-phosphoadenylylsulfate (PAPS), the activated sulfate donor for sulfotransferases. Its activity is essential for providing the sole source of sulfate in mammals, highlighting its significance in biological processes.

Therapeutic significance:

The enzyme's indirect role in skeletogenesis during postnatal growth links it to Brachyolmia type 4, a skeletal dysplasia characterized by short stature and spine abnormalities. Understanding the role of Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 could open doors to potential therapeutic strategies for treating skeletal dysplasias and improving patient outcomes.