Focused On-demand Library for Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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 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

Q15738

UPID:

NSDHL_HUMAN

Alternative names:

Protein H105e3

Alternative UPACC:

Q15738; D3DWT6; O00344

Background:

Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating, also known as Protein H105e3, plays a pivotal role in cholesterol biosynthesis. It catalyzes the NAD(P)(+)-dependent oxidative decarboxylation of 4-alpha-carboxysterols, a crucial step post-squalene. Additionally, it regulates the endocytic trafficking of EGFR, highlighting its multifunctional nature.

Therapeutic significance:

Linked to Congenital hemidysplasia with ichthyosiform erythroderma and limb defects (CHILD syndrome) and CK syndrome, this protein's genetic variants underscore its clinical importance. Understanding its role could lead to novel therapeutic strategies for these disorders.