AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Inorganic pyrophosphatase

Available from Reaxense
Predicted by Alphafold

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

We use our state-of-the-art dedicated workflow for designing focused 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

Q15181

UPID:

IPYR_HUMAN

Alternative names:

Pyrophosphate phospho-hydrolase

Alternative UPACC:

Q15181; Q2M348; Q5SQT7; Q6P7P4; Q9UQJ5; Q9Y5B1

Background:

Inorganic pyrophosphatase, also known as Pyrophosphate phospho-hydrolase, plays a crucial role in cellular energy metabolism by catalyzing the hydrolysis of inorganic pyrophosphate to two phosphate ions. This reaction is vital for the synthesis of nucleic acids, proteins, and lipids, ensuring the proper balance of energy within the cell.

Therapeutic significance:

Understanding the role of Inorganic pyrophosphatase could open doors to potential therapeutic strategies. Its pivotal function in energy metabolism makes it a target for exploring treatments for metabolic disorders.

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