AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lipoyl synthase, mitochondrial

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening 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.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

O43766

UPID:

LIAS_HUMAN

Alternative names:

Lipoate synthase; Lipoic acid synthase

Alternative UPACC:

O43766; A8K873; C9JCF6; Q8IV62

Background:

Lipoyl synthase, mitochondrial, also known as lipoate synthase or lipoic acid synthase, plays a crucial role in mitochondrial metabolism. It catalyzes the insertion of sulfur atoms into the octanoyl moiety bound to lipoate-dependent enzymes, converting them into lipoylated derivatives. This process is vital for the proper functioning of mitochondrial enzyme complexes.

Therapeutic significance:

The protein is linked to Hyperglycinemia, lactic acidosis, and seizures, a severe disorder of mitochondrial metabolism characterized by early-onset epilepsy, psychomotor retardation, and elevated glycine levels. Understanding the role of Lipoyl synthase could open doors to potential therapeutic strategies for this and related mitochondrial disorders.

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