Focused On-demand Library for Steroid 17-alpha-hydroxylase/17,20 lyase

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
P05093

UPID:
CP17A_HUMAN

ALTERNATIVE NAMES:
17-alpha-hydroxyprogesterone aldolase; CYPXVII; Cytochrome P450 17A1; Cytochrome P450-C17; Steroid 17-alpha-monooxygenase

ALTERNATIVE UPACC:
P05093; Q5TZV7

BACKGROUND:
Cytochrome P450-C17, a key enzyme in steroidogenesis, facilitates the conversion of pregnenolone and progesterone into vital corticosteroids and androgens. Its activities include 17-alpha hydroxylation and C17-C20 bond cleavage, crucial for producing cortisol, DHEA, and androstenedione, highlighting its central role in hormone regulation.

THERAPEUTIC SIGNIFICANCE:
Dysfunction in Cytochrome P450-C17 is associated with congenital adrenal hyperplasia, leading to significant endocrine abnormalities. Targeting this enzyme's pathway offers a promising avenue for developing treatments for adrenal hyperplasia and enhancing our understanding of endocrine regulation.

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