AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cholesterol 24-hydroxylase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing 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 distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9Y6A2

UPID:

CP46A_HUMAN

Alternative names:

Cholesterol 24-monooxygenase; Cholesterol 24S-hydroxylase; Cytochrome P450 46A1

Alternative UPACC:

Q9Y6A2; B4DHP8; E7EQG9; Q8N2B0

Background:

Cholesterol 24-hydroxylase, also known as Cytochrome P450 46A1, is pivotal in brain cholesterol homeostasis. It hydroxylates cholesterol, facilitating its exit from neurons and subsequent breakdown. This enzyme's activity is crucial for maintaining synaptic activity and learning by ensuring a balance between cholesterol synthesis and degradation. Additionally, it transforms cholesterol derivatives and hormone steroids into oxysterols, key in lipid signaling and biosynthesis, and metabolizes xenobiotics like clotrimazole.

Therapeutic significance:

Understanding the role of Cholesterol 24-hydroxylase could open doors to potential therapeutic strategies.

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