AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Voltage-dependent L-type calcium channel subunit alpha-1S

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted 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

Q13698

UPID:

CAC1S_HUMAN

Alternative names:

Calcium channel, L type, alpha-1 polypeptide, isoform 3, skeletal muscle; Voltage-gated calcium channel subunit alpha Cav1.1

Alternative UPACC:

Q13698; A4IF51; B1ALM2; Q12896; Q13934

Background:

The Voltage-dependent L-type calcium channel subunit alpha-1S, also known as Cav1.1, is a pivotal pore-forming component of the L-type calcium channel in skeletal muscle. It plays a crucial role in excitation-contraction coupling, a process essential for muscle contraction, by facilitating the influx of calcium ions upon membrane depolarization. This interaction with the ryanodine receptor (RYR1) triggers calcium release from the sarcoplasmic reticulum.

Therapeutic significance:

Given its central role in skeletal muscle function, mutations in the Cav1.1 gene are linked to several neuromuscular disorders, including Hypokalemic Periodic Paralysis, Malignant Hyperthermia, Thyrotoxic Periodic Paralysis, and Congenital Myopathy. Understanding the molecular mechanisms of Cav1.1 could lead to targeted therapies for these conditions, highlighting the protein's therapeutic significance.

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