AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Vesicular acetylcholine transporter

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

Q16572

UPID:

VACHT_HUMAN

Alternative names:

Solute carrier family 18 member 3

Alternative UPACC:

Q16572; B2R7S1

Background:

The Vesicular Acetylcholine Transporter (VAChT), encoded by the SLC18A3 gene, plays a crucial role in cholinergic neurotransmission. It functions as an electrogenic antiporter, exchanging acetylcholine or choline with protons across synaptic vesicle membranes, facilitating neurotransmitter storage prior to exocytosis. VAChT is pivotal in determining vesicular quantal size at presynaptic terminals and is involved in motor neuron differentiation and spatial memory formation.

Therapeutic significance:

Linked to Myasthenic syndrome, congenital, 21, presynaptic, VAChT's dysfunction underscores the importance of neurotransmitter regulation in neuromuscular transmission. Understanding the role of VAChT could open doors to potential therapeutic strategies for treating congenital myasthenic syndromes and enhancing neuromuscular health.

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