AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Voltage-dependent R-type calcium channel subunit alpha-1E

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

 Fig. 1. The sreening workflow of Receptor.AI

This includes extensive molecular simulations of the ion channel in its native membrane environment, in open, closed, and inactivated forms, paired with ensemble virtual screening that factors in conformational mobility in each state. Tentative binding pockets are considered in the pore, the gating region, and allosteric areas to capture the full range of 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

Reaxense

upacc

Q15878

UPID:

CAC1E_HUMAN

Alternative names:

Brain calcium channel II; Calcium channel, L type, alpha-1 polypeptide, isoform 6; Voltage-gated calcium channel subunit alpha Cav2.3

Alternative UPACC:

Q15878; B1AM12; B1AM13; B1AM14; Q14580; Q14581

Background:

The Voltage-dependent R-type calcium channel subunit alpha-1E, known alternatively as Brain calcium channel II, plays a pivotal role in mediating calcium ion entry into neurons. This process is crucial for a myriad of cellular functions including muscle contraction, neurotransmitter release, and cell division. The alpha-1E subunit is distinctive for generating R-type calcium currents, part of the high-voltage activated group, and shows insensitivity to dihydropyridines.

Therapeutic significance:

Linked to Developmental and epileptic encephalopathy 69 (DEE69), a severe neurological disorder characterized by refractory seizures and neurodevelopmental impairment, the alpha-1E subunit's modulation of neuronal firing patterns presents a potential target for therapeutic intervention. Understanding its role could lead to novel treatments for DEE69, especially considering some patients' favorable response to topiramate.

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