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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

Fig. 1. The sreening 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

Reaxense

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:

The Voltage-dependent N-type calcium channel subunit alpha-1B, known alternatively as Brain calcium channel III, plays a pivotal role in mediating the entry of calcium ions into excitable cells. It is crucial for various calcium-dependent processes such as muscle contraction, neurotransmitter release, and cell division. This protein is part of the high-voltage activated (HVA) group and is specifically involved in pain signaling and the directed migration of immature neurons.

Therapeutic significance:

The protein's association with the neurodevelopmental disorder characterized by seizures and non-epileptic hyperkinetic movements highlights its potential as a target for therapeutic intervention. Understanding the role of Voltage-dependent N-type calcium channel subunit alpha-1B could open doors to novel treatments for this complex neurological condition.