AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Bis(5'-adenosyl)-triphosphatase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

P49789

UPID:

FHIT_HUMAN

Alternative names:

AP3A hydrolase; Adenosine 5'-monophosphoramidase FHIT; Adenylylsulfatase; Adenylylsulfate-ammonia adenylyltransferase; Diadenosine 5',5'''-P1,P3-triphosphate hydrolase; Dinucleosidetriphosphatase; Fragile histidine triad protein

Alternative UPACC:

P49789; A2IAS9; A2IAT0; A2IAT6; A8K1A9; Q45QG9; Q6IU12

Background:

The Bis(5'-adenosyl)-triphosphatase, known by its alternative names such as AP3A hydrolase and Fragile histidine triad protein, exhibits a broad spectrum of enzymatic activities. It is capable of hydrolyzing dinucleoside triphosphates like Ap3A into AMP and ADP, and possesses adenylylsulfatase activity, converting adenosine 5'-phosphosulfate into AMP and sulfate. Furthermore, it plays a crucial role in modulating transcriptional activation by CTNNB1, influencing cell proliferation and survival through the regulation of genes like CCND1 and BIRC5. Its involvement in apoptosis through SRC and AKT1 signaling pathways, and its ability to inhibit MDM2-mediated degradation of p53/TP53, highlight its significance in cellular processes.

Therapeutic significance:

Understanding the role of Bis(5'-adenosyl)-triphosphatase could open doors to potential therapeutic strategies.

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