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.


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


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 high-tech, dedicated method is applied to construct targeted libraries.


 

Fig. 1. The screening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.


PARTNER
Receptor.AI
 
UPACC
O75881

UPID:
CP7B1_HUMAN

ALTERNATIVE NAMES:
24-hydroxycholesterol 7-alpha-hydroxylase; 25/26-hydroxycholesterol 7-alpha-hydroxylase; 3-hydroxysteroid 7-alpha hydroxylase; Oxysterol 7-alpha-hydroxylase

ALTERNATIVE UPACC:
O75881; B2RN07; Q9UNF5

BACKGROUND:
The enzyme Cytochrome P450 7B1 plays a critical role in the body's ability to process steroid hormones and oxysterols, acting as a key player in the conversion of these substances into bile acids. This process is essential for maintaining cholesterol levels and supporting overall liver health. The enzyme's ability to hydroxylate neurosteroids also implicates it in cognitive functions, such as memory and learning.

THERAPEUTIC SIGNIFICANCE:
Given Cytochrome P450 7B1's crucial role in metabolic pathways and its association with specific genetic disorders, targeting this enzyme could offer new avenues for treatment. Understanding the role of Cytochrome P450 7B1 could open doors to potential therapeutic strategies for managing conditions like Spastic paraplegia 5A and liver-related diseases.

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