AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Isovaleryl-CoA dehydrogenase, mitochondrial

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.

Our top-notch dedicated system is used to design specialised 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 distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P26440

UPID:

IVD_HUMAN

Alternative names:

Butyryl-CoA dehydrogenase

Alternative UPACC:

P26440; B2RCV5; B3KVI7; J3KR54; Q53XZ9; Q96AF6

Background:

Isovaleryl-CoA dehydrogenase, mitochondrial, also known as Butyryl-CoA dehydrogenase, plays a crucial role in the leucine catabolic pathway. It catalyzes the conversion of isovaleryl-CoA to 3-methylbut-2-enoyl-CoA, impacting various short-chain acyl-CoA thioesters' metabolism.

Therapeutic significance:

Isovaleric acidemia, a metabolic disorder linked to mutations in the gene encoding Isovaleryl-CoA dehydrogenase, underscores the protein's clinical importance. Understanding its function could lead to novel treatments for this life-threatening condition.

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