AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Peroxisomal 2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing]

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.

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.

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.

Our high-tech, dedicated method is applied to construct targeted 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.

partner

Reaxense

upacc

Q9NUI1

UPID:

DECR2_HUMAN

Alternative names:

2,4-dienoyl-CoA reductase 2; Short chain dehydrogenase/reductase family 17C member 1

Alternative UPACC:

Q9NUI1; Q6ZRS7; Q96ET0

Background:

Peroxisomal 2,4-dienoyl-CoA reductase, also known as 2,4-dienoyl-CoA reductase 2 and Short chain dehydrogenase/reductase family 17C member 1, plays a crucial role in the beta-oxidation pathway. It is instrumental in the degradation of unsaturated fatty enoyl-CoA esters, including those with double bonds in even- and odd-numbered positions, facilitating the NADP-dependent reduction of 2,4-dienoyl-CoA to trans-3-enoyl-CoA. This enzyme exhibits activity towards a range of substrates, from short and medium chain 2,4-dienoyl-CoAs to complex molecules like docosaheptaenoyl-CoA.

Therapeutic significance:

Understanding the role of Peroxisomal 2,4-dienoyl-CoA reductase could open doors to potential therapeutic strategies.

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