Focused On-demand Library for Hydroxymethylglutaryl-CoA lyase, mitochondrial

Details

Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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 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
P35914

UPID:
HMGCL_HUMAN

ALTERNATIVE NAMES:
3-hydroxy-3-methylglutarate-CoA lyase

ALTERNATIVE UPACC:
P35914; B4DUP4; B7UCC6; D3Y5K7; Q6IBC0; Q96FP8

BACKGROUND:
The enzyme Hydroxymethylglutaryl-CoA lyase, located in mitochondria, is crucial for generating ketone bodies through the cleavage of (S)-3-hydroxy-3-methylglutaryl-CoA. These ketone bodies serve as alternative energy sources and are vital in lipid metabolism and regulatory processes.

THERAPEUTIC SIGNIFICANCE:
Mutations affecting Hydroxymethylglutaryl-CoA lyase can cause 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, a serious metabolic disorder with symptoms like hypoglycemia and lethargy, highlighting the enzyme's potential as a target for therapeutic intervention.

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.