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.


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.


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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
UPACC
O43766

UPID:
LIAS_HUMAN

ALTERNATIVE NAMES:
Lipoate synthase; Lipoic acid synthase

ALTERNATIVE UPACC:
O43766; A8K873; C9JCF6; Q8IV62

BACKGROUND:
Lipoyl synthase, mitochondrial, functions as a lipoate synthase, facilitating the conversion of octanoylated domains into lipoylated derivatives. This enzymatic activity is essential for the activation of lipoate-dependent enzymes within the mitochondrial matrix, underscoring its importance in cellular energy metabolism.

THERAPEUTIC SIGNIFICANCE:
Associated with the autosomal recessive disorder characterized by lactic acidosis and neonatal-onset epilepsy, Lipoyl synthase's dysfunction highlights its potential as a therapeutic target. Exploring the mechanisms of Lipoyl synthase could lead to novel interventions for metabolic diseases.

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