Focused On-demand Library for Methylsterol monooxygenase 1

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.

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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q15800

UPID:

MSMO1_HUMAN

Alternative names:

C-4 methylsterol oxidase; Sterol-C4-methyl oxidase

Alternative UPACC:

Q15800; A8K8Q3; A8MYF6; D3DP32; Q32Q24

Background:

Methylsterol monooxygenase 1, also known as C-4 methylsterol oxidase, plays a crucial role in cholesterol metabolism by catalyzing the demethylation of 4,4-dimethyl and 4alpha-methylsterols. This enzymatic process facilitates the conversion of these sterols into cholesterol, a fundamental component of cell membranes and precursor of steroid hormones. Additionally, this protein is involved in the metabolism of eldecalcitol, a vitamin D analog, showcasing its versatility in biochemical reactions.

Therapeutic significance:

The protein's association with Microcephaly, congenital cataract, and psoriasiform dermatitis highlights its clinical relevance. This genetic disorder, characterized by developmental delays, dermatological issues, and vision problems, underscores the therapeutic potential of targeting Methylsterol monooxygenase 1. Understanding its role could pave the way for innovative treatments for cholesterol metabolism disorders and related conditions.