Focused On-demand Library for Pantothenate kinase 2, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

Q9BZ23

UPID:

PANK2_HUMAN

Alternative names:

Pantothenic acid kinase 2

Alternative UPACC:

Q9BZ23; B1AK33; B2Z3X0; D3DVZ0; Q5T7I2; Q5T7I4; Q7RTX5; Q8N7Q4; Q8TCR5; Q9BYW5; Q9HAF2

Background:

Pantothenate kinase 2, mitochondrial, also known as Pantothenic acid kinase 2, plays a pivotal role in the biosynthesis of coenzyme A (CoA) by catalyzing the phosphorylation of pantothenate. This enzyme exists in both mitochondrial and cytoplasmic forms, essential for various cellular processes including the metabolism of fatty acids, amino acids, and the Krebs cycle.

Therapeutic significance:

The protein is implicated in Neurodegeneration with brain iron accumulation 1, a disorder marked by progressive neurodegeneration and iron accumulation in the brain. Understanding the role of Pantothenate kinase 2 could open doors to potential therapeutic strategies for this and related conditions.