AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Carnitine O-palmitoyltransferase 2, mitochondrial

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

We employ our advanced, specialised process to create 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.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P23786

UPID:

CPT2_HUMAN

Alternative names:

Carnitine palmitoyltransferase II

Alternative UPACC:

P23786; B2R6S0; Q5SW68; Q9BQ26

Background:

Carnitine O-palmitoyltransferase 2, mitochondrial, also known as Carnitine palmitoyltransferase II, plays a crucial role in the intramitochondrial synthesis of acylcarnitines from accumulated acyl-CoA metabolites. It is pivotal for the mitochondrial uptake of long-chain fatty acids and their subsequent beta-oxidation, with activity on medium and long-chain acyl-CoA esters.

Therapeutic significance:

Carnitine palmitoyltransferase II deficiency manifests in various forms, including myopathic, infantile, and lethal neonatal types, alongside susceptibility to infection-induced encephalopathy. Understanding its function could lead to breakthroughs in treating these metabolic disorders.

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