Focused On-demand Library for Tryptophan 5-hydroxylase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q8IWU9

UPID:

TPH2_HUMAN

Alternative names:

Neuronal tryptophan hydroxylase; Tryptophan 5-monooxygenase 2

Alternative UPACC:

Q8IWU9; A6NGA4; Q14CB0

Background:

Tryptophan 5-hydroxylase 2, also known as Neuronal tryptophan hydroxylase and Tryptophan 5-monooxygenase 2, plays a pivotal role in the biosynthesis of serotonin, a critical neurotransmitter in the human brain. This enzyme's activity is essential for maintaining proper serotonin levels, which are crucial for mood regulation, cognition, and sleep.

Therapeutic significance:

Given its central role in serotonin production, Tryptophan 5-hydroxylase 2 is directly linked to Major depressive disorder and Attention deficit-hyperactivity disorder 7. Variants affecting this gene can alter serotonin levels, contributing to the pathophysiology of these disorders. Targeting this protein could offer novel therapeutic avenues for treating depression and ADHD, conditions affecting millions worldwide.