AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

P26439

UPID:

3BHS2_HUMAN

Alternative names:

3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type II; 3-beta-HSD adrenal and gonadal type

Alternative UPACC:

P26439; A2RRA5; Q16010; Q53GD4; Q6AI10; Q6LDB9; Q99890; Q9UD08

Background:

3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2, also known as 3-beta-HSD adrenal and gonadal type, is pivotal in the biosynthesis of all classes of hormonal steroids. It catalyzes the oxidative conversion of Delta(5)-ene-3-beta-hydroxy steroids and ketosteroids, underscoring its critical role in steroidogenesis.

Therapeutic significance:

Adrenal hyperplasia 2, a congenital condition marked by defective cortisol synthesis and characterized by androgen excess, implicates the 3-beta-HSD enzyme. Understanding the enzyme's function could unveil new therapeutic strategies for managing this disease, potentially improving patient outcomes.

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