AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 7-dehydrocholesterol reductase

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9UBM7

UPID:

DHCR7_HUMAN

Alternative names:

Delta7-sterol reductase; Sterol Delta(7)-reductase; Sterol reductase SR-2

Alternative UPACC:

Q9UBM7; B2R6Z2; O60492; O60717

Background:

7-dehydrocholesterol reductase, also known as Delta7-sterol reductase, plays a pivotal role in the cholesterol biosynthetic pathway. It is responsible for reducing the C7-C8 double bond of cholesta-5,7-dien-3beta-ol and cholesta-5,7,24-trien-3beta-ol, crucial intermediates in cholesterol synthesis. This enzyme's activity is essential for maintaining normal sterol levels within the body.

Therapeutic significance:

Smith-Lemli-Opitz syndrome, a disorder resulting from mutations affecting 7-dehydrocholesterol reductase, highlights the enzyme's critical role in human health. This condition underscores the enzyme's potential as a target for therapeutic intervention, aiming to correct the sterol imbalances that characterize the syndrome.

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