Focused On-demand Library for 2-oxoglutarate dehydrogenase complex component E1

Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
Q02218

UPID:
ODO1_HUMAN

ALTERNATIVE NAMES:
2-oxoglutarate dehydrogenase, mitochondrial; Alpha-ketoglutarate dehydrogenase; Thiamine diphosphate (ThDP)-dependent 2-oxoglutarate dehydrogenase

ALTERNATIVE UPACC:
Q02218; B4E2U9; D3DVL0; E9PBM1; Q96DD3; Q9UDX0

BACKGROUND:
2-oxoglutarate dehydrogenase, a key mitochondrial enzyme, is integral to the citric acid cycle. It facilitates the conversion of 2-oxoglutarate to succinyl-CoA, utilizing thiamine diphosphate. This process is vital for the comprehensive oxidation of carbohydrates, fatty acids, and amino acids, underscoring the enzyme's essential role in metabolic pathways and energy production.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of 2-oxoglutarate dehydrogenase could unveil novel therapeutic avenues.

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