AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Voltage-dependent P/Q-type calcium channel subunit alpha-1A

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our top-notch dedicated system is used to design specialised libraries for ion channels.

 Fig. 1. The sreening workflow of Receptor.AI

This process includes comprehensive molecular simulations of the ion channel in its native membrane environment, depicting its open, closed, and inactivated states, and ensemble virtual screening that accounts for conformational mobility in each state. Tentative binding pockets are investigated inside the pore, at the gating region, and in allosteric sites to cover the full spectrum of possible mechanisms 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

Reaxense

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 Voltage-dependent P/Q-type calcium channel subunit alpha-1A, known as Cav2.1, plays a pivotal role in calcium ion entry into excitable cells. This process is crucial for a myriad of physiological functions including muscle contraction, neurotransmitter release, and cell division. Cav2.1 is distinguished by its sensitivity to the spider toxin omega-agatoxin-IVA, highlighting its unique pharmacological profile among high-voltage activated calcium channels.

Therapeutic significance:

Cav2.1 is implicated in several neurological disorders such as Spinocerebellar ataxia 6, familial hemiplegic migraine 1, episodic ataxia 2, and developmental and epileptic encephalopathy 42. These associations underscore the channel's potential as a therapeutic target. Understanding Cav2.1's role could pave the way for innovative treatments for these debilitating conditions.

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