Focused On-demand Library for Parkinson disease protein 7

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q99497

UPID:

PARK7_HUMAN

Alternative names:

Maillard deglycase; Oncogene DJ1; Parkinsonism-associated deglycase; Protein DJ-1; Protein/nucleic acid deglycase DJ-1

Alternative UPACC:

Q99497; B2R4Z1; O14805; Q6DR95; Q7LFU2

Background:

Parkinson disease protein 7 (PARK7), also known as Protein DJ-1, plays a pivotal role in cellular defense against oxidative stress and cell death. It functions as an oxidative stress sensor, redox-sensitive chaperone, and protease. PARK7 is crucial in neuroprotective mechanisms, male fertility, cell growth, and transformation. It exhibits protein and nucleotide deglycase activity, repairing glycated proteins and nucleotides, thus preventing the formation of advanced glycation endproducts.

Therapeutic significance:

PARK7's involvement in Parkinson disease 7, a neurodegenerative disorder with symptoms like tremor and bradykinesia, underscores its therapeutic significance. Understanding PARK7's role could open doors to potential therapeutic strategies, especially considering its neuroprotective functions and involvement in oxidative stress response.