Focused On-demand Library for Vesicular acetylcholine transporter

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

Our high-tech, dedicated method is applied to construct targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse 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.