Focused On-demand Library for Dual specificity protein phosphatase 18

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 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 procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q8NEJ0

UPID:

DUS18_HUMAN

Alternative names:

Low molecular weight dual specificity phosphatase 20

Alternative UPACC:

Q8NEJ0; B3KPA4

Background:

Dual specificity protein phosphatase 18 (DSP18), also known as Low molecular weight dual specificity phosphatase 20, plays a crucial role in cellular signaling by dephosphorylating MAPK peptides. It shows a preference for phosphotyrosine and diphosphorylated forms over phosphothreonine. Additionally, DSP18 can dephosphorylate p-nitrophenyl phosphate (pNPP) in vitro, highlighting its versatility in substrate specificity.

Therapeutic significance:

Understanding the role of Dual specificity protein phosphatase 18 could open doors to potential therapeutic strategies. Its ability to modulate key signaling pathways by dephosphorylation positions it as a significant target for drug discovery, aiming to regulate cellular processes implicated in various diseases.