AI-ACCELERATED DRUG DISCOVERY

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

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 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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

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:

Steroid 17-alpha-hydroxylase/17,20 lyase, also known as Cytochrome P450 17A1 or CYPXVII, plays a pivotal role in corticoid and androgen biosynthesis. It catalyzes crucial steps in the production of cortisol and androgens, including 17-alpha hydroxylation and acyl-carbon cleavage, essential for adrenal glucocorticoids and estriol synthesis.

Therapeutic significance:

The protein's malfunction is linked to Adrenal hyperplasia 5, a congenital condition characterized by defective cortisol synthesis, leading to androgen excess and various developmental issues. Understanding the role of Steroid 17-alpha-hydroxylase/17,20 lyase could open doors to potential therapeutic strategies for this and related disorders.

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