Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. 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.


Our high-tech, dedicated method is applied to construct targeted libraries for ion channels.


 

Fig. 1. The screening workflow of Receptor.AI

The method involves in-depth molecular simulations of the ion channel in its native membrane environment, including its open, closed, and inactivated states, along with ensemble virtual screening that focuses on conformational mobility for each state. Tentative binding pockets are identified inside the pore, in the gating area, and at allosteric sites to address every conceivable mechanism of action.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
O00555

UPID:
CAC1A_HUMAN

ALTERNATIVE NAMES:
Brain calcium channel I; Calcium channel, L type, alpha-1 polypeptide isoform 4; Voltage-gated calcium channel subunit alpha Cav2.1

ALTERNATIVE UPACC:
O00555; J3KP41; P78510; P78511; Q16290; Q92690; Q99790; Q99791; Q99792; Q99793; Q9NS88; Q9UDC4

BACKGROUND:
The protein Voltage-dependent P/Q-type calcium channel subunit alpha-1A, alternatively named Brain calcium channel I, facilitates critical calcium-dependent processes in the body, including hormone release and gene expression. Its ability to generate P/Q-type calcium currents sets it apart within the high-voltage activated channel group, offering a specific target for pharmacological intervention.

THERAPEUTIC SIGNIFICANCE:
Given its involvement in diseases like Spinocerebellar ataxia 6 and familial hemiplegic migraine 1, Cav2.1 represents a promising avenue for drug discovery. The correlation between genetic variants of Cav2.1 and these diseases highlights the therapeutic potential of targeting this channel. Exploring Cav2.1's function could unlock new therapeutic strategies for these complex disorders.

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