Focused On-demand Library for Leucine-rich repeat serine/threonine-protein kinase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q5S007

UPID:

LRRK2_HUMAN

Alternative names:

Dardarin

Alternative UPACC:

Q5S007; A6NJU2; Q6ZS50; Q8NCX9

Background:

Leucine-rich repeat serine/threonine-protein kinase 2, also known as Dardarin, plays a pivotal role in various cellular processes including neuronal plasticity, innate immunity, autophagy, and vesicle trafficking. It acts as a key regulator of RAB GTPases, influencing the GTP/GDP exchange and interaction partners of RABs through phosphorylation. This protein is also involved in synaptic vesicle trafficking, primary ciliogenesis promoting SHH signaling, and positively regulates autophagy through a calcium-dependent activation.

Therapeutic significance:

Leucine-rich repeat serine/threonine-protein kinase 2 is implicated in Parkinson disease 8, a neurodegenerative disorder characterized by bradykinesia, rigidity, and neuronal loss in the substantia nigra. Understanding the role of this kinase in Parkinson's disease could open doors to potential therapeutic strategies, offering hope for targeted treatments.