Focused On-demand Library for Cystathionine beta-synthase

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.


We utilise our cutting-edge, exclusive workflow to develop focused 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.


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
Receptor.AI
 
UPACC
P35520

UPID:
CBS_HUMAN

ALTERNATIVE NAMES:
Beta-thionase; Serine sulfhydrase

ALTERNATIVE UPACC:
P35520; B2R993; D3DSK4; Q99425; Q9BWC5

BACKGROUND:
Cystathionine beta-synthase, also known as Beta-thionase or Serine sulfhydrase, is pivotal in the transsulfuration pathway, facilitating the conversion of L-homocysteine into L-cystathionine. This enzyme's activity is essential for sulfur amino acid catabolism and the detoxification of homocysteine, a compound associated with cardiovascular risk.

THERAPEUTIC SIGNIFICANCE:
Deficiency in CBS activity results in homocystinuria, presenting with myopia, skeletal anomalies, and thromboembolic events. Exploring the therapeutic potential of targeting CBS could offer promising avenues for treating this enzymatic deficiency and its complications.

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