Focused On-demand Library for Voltage-dependent N-type calcium channel subunit alpha-1B

Focused On-demand Libraries - Receptor.AI 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.


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 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.


We employ our advanced, specialised process to create targeted 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 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
Receptor.AI
 
UPACC
Q00975

UPID:
CAC1B_HUMAN

ALTERNATIVE NAMES:
Brain calcium channel III; Calcium channel, L type, alpha-1 polypeptide isoform 5; Voltage-gated calcium channel subunit alpha Cav2.2

ALTERNATIVE UPACC:
Q00975; B1AQK5

BACKGROUND:
Voltage-gated calcium channel subunit alpha Cav2.2, also known as the alpha-1B subunit, is integral to the 'high-voltage activated' (HVA) calcium channels. These channels facilitate calcium ion entry, influencing cell motility, gene expression, and cell death. The alpha-1B subunit is specifically implicated in pain pathways and neuronal migration, underscoring its significance in neurophysiology.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in a neurodevelopmental disorder with seizures and hyperkinetic movements, the alpha-1B subunit presents a promising avenue for drug discovery. Targeting this protein could lead to breakthrough therapies for managing the disease's severe neurological manifestations.

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