Focused On-demand Library for Cholesterol side-chain cleavage enzyme, mitochondrial

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 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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted 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 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

P05108

UPID:

CP11A_HUMAN

Alternative names:

CYPXIA1; Cholesterol desmolase; Cytochrome P450 11A1; Cytochrome P450(scc)

Alternative UPACC:

P05108; A8K8D5; B3KPU8; G3XAD7; Q15081; Q16805; Q8N1A7

Background:

The Cholesterol side-chain cleavage enzyme, mitochondrial, known as Cytochrome P450 11A1 (CYPXIA1), plays a pivotal role in steroidogenesis. It catalyzes the conversion of cholesterol into pregnenolone, initiating the biosynthesis of all steroid hormones. This enzyme operates through a series of oxidation reactions, utilizing molecular oxygen and electrons provided by NADPH, in collaboration with the mitochondrial transfer system components FDXR and FDX1/FDX2.

Therapeutic significance:

Given its crucial role in steroid hormone production, Cytochrome P450 11A1 is directly linked to congenital adrenal insufficiency with 46,XY sex reversal. Understanding the enzyme's function could pave the way for innovative treatments for this disorder, highlighting the enzyme's therapeutic potential.