Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 Reaxense.


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 use our state-of-the-art dedicated workflow for designing focused libraries for ion channels.


 

Fig. 1. The screening workflow of Receptor.AI

It includes extensive molecular simulations of the channel in its native membrane environment in open, closed and inactivated forms and the ensemble virtual screening accounting for conformational mobility in each of these states. Tentative binding pockets are considered inside the pore, in the gating region and in the allosteric locations to cover the whole spectrum of 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
Receptor.AI
 
UPACC
Q9NY47

UPID:
CA2D2_HUMAN

ALTERNATIVE NAMES:
Voltage-gated calcium channel subunit alpha-2/delta-2

ALTERNATIVE UPACC:
Q9NY47; A7MD15; Q9NY48; Q9UEW0; Q9Y268

BACKGROUND:
Voltage-gated calcium channel subunit alpha-2/delta-2 is crucial for the regulation of calcium channels, affecting calcium current density and channel kinetics. This protein's regulatory function extends to multiple calcium channel types, including P/Q-type, N-type, and L-type, playing a significant role in cellular calcium signaling.

THERAPEUTIC SIGNIFICANCE:
The protein's association with Cerebellar atrophy with seizures and variable developmental delay, marked by severe seizures and developmental challenges, highlights its therapeutic relevance. Exploring the function of Voltage-gated calcium channel subunit alpha-2/delta-2 could unveil new therapeutic avenues.

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