Focused On-demand Library for Methylsterol monooxygenase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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.