Focused On-demand Library for Methylthioribulose-1-phosphate dehydratase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.







Alternative names:

APAF1-interacting protein

Alternative UPACC:

Q96GX9; A8K9D3; Q6PJX6; Q8WVU2; Q96HK2; Q9Y318


Methylthioribulose-1-phosphate dehydratase, also known as an APAF1-interacting protein, plays a pivotal role in the methionine salvage pathway. This enzyme catalyzes the conversion of methylthioribulose-1-phosphate into 2,3-diketo-5-methylthiopentyl-1-phosphate, a critical step in a pathway that is essential for cellular functions including cancer progression, apoptosis, microbial proliferation, and inflammation regulation.

Therapeutic significance:

Understanding the role of Methylthioribulose-1-phosphate dehydratase could open doors to potential therapeutic strategies. Its involvement in key biological processes such as the inhibition of CASP1-related inflammatory response, CASP9-dependent apoptotic pathway, and cytochrome c-dependent cell death highlights its potential as a target for therapeutic intervention in diseases characterized by these pathological processes.

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