AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lanosterol 14-alpha demethylase

Available from Reaxense
Predicted by Alphafold

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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted 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

Q16850

UPID:

CP51A_HUMAN

Alternative names:

CYPLI; Cytochrome P450 51A1; Cytochrome P450-14DM; Cytochrome P450LI; Sterol 14-alpha demethylase

Alternative UPACC:

Q16850; A0A0C4DFL7; A4D1F8; B2RAI4; B4DJ55; O00770; O00772; Q16784; Q8N1A8; Q99868

Background:

Lanosterol 14-alpha demethylase, known by alternative names such as CYPLI and Cytochrome P450 51A1, is pivotal in cholesterol biosynthesis. It catalyzes the removal of the 14alpha-methyl group from sterols, facilitating the production of cholesterol, a crucial component in mammalian membranes and a precursor for bile acids and steroid hormones.

Therapeutic significance:

Understanding the role of Lanosterol 14-alpha demethylase could open doors to potential therapeutic strategies.

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