Focused On-demand Library for Malonyl-CoA decarboxylase, mitochondrial

Details

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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused 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 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
Receptor.AI
 
UPACC
O95822

UPID:
DCMC_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
O95822; Q9UNU5; Q9Y3F2

BACKGROUND:
The enzyme Malonyl-CoA decarboxylase, located in mitochondria, is crucial for the selective removal of malonyl-CoA during fatty acid synthesis. This process ensures the production of specific fatty acids and plays a role in the degradation of malonyl-CoA generated by the beta-oxidation of odd chain-length dicarboxylic fatty acids in peroxisomes.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in Malonyl-CoA decarboxylase deficiency, a disorder presenting with metabolic acidosis and malonic aciduria, the enzyme represents a significant target for therapeutic intervention. Its role in metabolic pathways highlights its potential in developing treatments for metabolic disorders.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.