AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Vitamin D3 receptor

Available from Reaxense
Predicted by Alphafold

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

We employ our advanced, specialised process to create targeted libraries for receptors.

 Fig. 1. The sreening workflow of Receptor.AI

The method involves detailed molecular simulations of the receptor in its native membrane environment, with ensemble virtual screening focusing on its conformational mobility. When dealing with dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets on and between the subunits are established to address all possible mechanisms of action.

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

P11473

UPID:

VDR_HUMAN

Alternative names:

1,25-dihydroxyvitamin D3 receptor; Nuclear receptor subfamily 1 group I member 1

Alternative UPACC:

P11473; B2R5Q1; G3V1V9; Q5PSV3

Background:

The Vitamin D3 receptor, also known as the 1,25-dihydroxyvitamin D3 receptor or Nuclear receptor subfamily 1 group I member 1, is a pivotal nuclear receptor that mediates the effects of vitamin D3. It functions by binding to vitamin D3, entering the nucleus, and forming heterodimers with the retinoid X receptor. These complexes then bind to DNA, activating the transcription of genes involved in calcium homeostasis and response to vitamin D3.

Therapeutic significance:

The Vitamin D3 receptor plays a crucial role in Rickets vitamin D-dependent 2A, a disorder characterized by severe rickets, hypocalcemia, and secondary hyperparathyroidism, often accompanied by total alopecia. Understanding the role of the Vitamin D3 receptor could open doors to potential therapeutic strategies for this and related disorders.

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