Focused On-demand Library for 14 kDa phosphohistidine phosphatase

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.

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.

Our top-notch dedicated system is used to design specialised 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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9NRX4

UPID:

PHP14_HUMAN

Alternative names:

Phosphohistidine phosphatase 1; Protein histidine phosphatase; Protein janus-A homolog

Alternative UPACC:

Q9NRX4; B1AMX0; B1AMX1; Q9H0Y3

Background:

The 14 kDa phosphohistidine phosphatase, also known as Phosphohistidine phosphatase 1, Protein histidine phosphatase, and Protein janus-A homolog, plays a crucial role in cellular processes through its phosphohistidine phosphatase activity. This enzyme is pivotal in the regulation of phosphorylation, a key post-translational modification affecting numerous cellular pathways.

Therapeutic significance:

Understanding the role of 14 kDa phosphohistidine phosphatase could open doors to potential therapeutic strategies. Its unique enzymatic activity suggests a significant, yet untapped, potential in drug discovery, particularly in diseases where phosphorylation plays a critical role.