Focused On-demand Library for Extracellular calcium-sensing receptor

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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.

Our high-tech, dedicated method is applied to construct 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 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

P41180

UPID:

CASR_HUMAN

Alternative names:

Parathyroid cell calcium-sensing receptor 1

Alternative UPACC:

P41180; Q13912; Q16108; Q16109; Q16110; Q16379; Q2M1T0; Q4PJ19

Background:

The Extracellular calcium-sensing receptor, also known as Parathyroid cell calcium-sensing receptor 1, is pivotal in maintaining calcium homeostasis. It detects extracellular calcium ion concentrations, influencing parathyroid hormone production. This receptor's activity involves a G-protein that activates a phosphatidylinositol-calcium second messenger system, with activation requiring both aromatic amino acids and divalent cations.

Therapeutic significance:

Linked to diseases such as Hypocalciuric hypercalcemia, familial 1, and Neonatal severe hyperparathyroidism, this receptor's understanding could lead to novel treatments for calcium homeostasis disorders. Its role in Hypocalcemia, autosomal dominant 1, and Epilepsy, idiopathic generalized 8, further underscores its potential in therapeutic strategies.