Focused On-demand Library for Sodium-dependent lysophosphatidylcholine symporter 1

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.

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 for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8NA29

UPID:

NLS1_HUMAN

Alternative names:

Major facilitator superfamily domain-containing protein 2A

Alternative UPACC:

Q8NA29; A8K675; Q6UWU5; Q96F59; Q9BRC8

Background:

Sodium-dependent lysophosphatidylcholine symporter 1, also known as Major facilitator superfamily domain-containing protein 2A, is pivotal for blood-brain barrier formation and function. It facilitates the transport of lysophosphatidylcholine (LPC) into the brain, a critical process for delivering essential omega-3 fatty acids like docosahexaenoic acid (DHA) for brain growth and cognitive function. This protein is uniquely expressed in the endothelium of micro-vessels at the blood-brain barrier.

Therapeutic significance:

The protein's involvement in Neurodevelopmental disorder with progressive microcephaly, spasticity, and brain imaging abnormalities highlights its therapeutic significance. Understanding the role of Sodium-dependent lysophosphatidylcholine symporter 1 could open doors to potential therapeutic strategies for treating or managing this debilitating condition.