Focused On-demand Library for 4-hydroxyphenylpyruvate dioxygenase

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P32754

UPID:

HPPD_HUMAN

Alternative names:

4-hydroxyphenylpyruvic acid oxidase

Alternative UPACC:

P32754; A8K461; B3KQ63; Q13234

Background:

4-Hydroxyphenylpyruvate dioxygenase, also known as 4-hydroxyphenylpyruvic acid oxidase, plays a crucial role in tyrosine catabolism by catalyzing the conversion of 4-hydroxyphenylpyruvic acid to homogentisic acid. This enzyme's activity is essential for the proper breakdown and utilization of tyrosine, an amino acid critical for protein synthesis and metabolic processes.

Therapeutic significance:

The enzyme's dysfunction is linked to Tyrosinemia 3 and Hawkinsinuria, diseases characterized by abnormal tyrosine metabolism leading to various clinical manifestations including intellectual disability and metabolic acidosis. Understanding the role of 4-hydroxyphenylpyruvate dioxygenase could open doors to potential therapeutic strategies for these metabolic disorders.