AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytochrome P450 7B1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

 Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

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:

Cytochrome P450 7B1, known for its roles as 24-hydroxycholesterol 7-alpha-hydroxylase, 25/26-hydroxycholesterol 7-alpha-hydroxylase, and 3-hydroxysteroid 7-alpha hydroxylase, is a pivotal enzyme in the metabolism of endogenous oxysterols and steroid hormones. It catalyzes the hydroxylation of carbon hydrogen bonds of steroids, primarily at the 7-alpha position, and is crucial in the synthesis of bile acids from oxysterols, thereby influencing cholesterol homeostasis and liver function.

Therapeutic significance:

Cytochrome P450 7B1's involvement in diseases such as Spastic paraplegia 5A and Congenital bile acid synthesis defect 3 highlights its potential as a target for therapeutic intervention. Understanding its role could pave the way for novel treatments for these neurodegenerative and liver disorders, respectively.

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