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

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

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

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.