Focused On-demand Library for Serine/threonine-protein kinase PINK1, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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

Q9BXM7

UPID:

PINK1_HUMAN

Alternative names:

BRPK; PTEN-induced putative kinase protein 1

Alternative UPACC:

Q9BXM7; Q8N6T9; Q8NBU3; Q96DE4

Background:

Serine/threonine-protein kinase PINK1, mitochondrial, also known as BRPK or PTEN-induced putative kinase protein 1, plays a pivotal role in protecting against mitochondrial dysfunction during cellular stress. It achieves this by phosphorylating mitochondrial proteins such as PRKN and DNM1L, coordinating mitochondrial quality control mechanisms. These mechanisms include removing and replacing dysfunctional mitochondrial components, preventing apoptosis, stimulating mitochondrial biogenesis, regulating mitochondrial dynamics, and eliminating severely damaged mitochondria via mitophagy.

Therapeutic significance:

PINK1's involvement in Parkinson disease 6, an early-onset form of Parkinson's characterized by parkinsonian signs and mitochondrial dysfunction, underscores its therapeutic significance. Understanding the role of PINK1 could open doors to potential therapeutic strategies targeting mitochondrial quality control mechanisms, offering hope for patients with Parkinson's and possibly other neurodegenerative disorders.