Focused On-demand Library for Amine oxidase [flavin-containing] A

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.

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P21397

UPID:

AOFA_HUMAN

Alternative names:

Monoamine oxidase type A

Alternative UPACC:

P21397; B4DF46; Q16426

Background:

Amine oxidase [flavin-containing] A, also known as Monoamine oxidase type A, plays a pivotal role in the metabolism of neuroactive and vasoactive amines in both the central nervous system and peripheral tissues. It catalyzes the oxidative deamination of primary and some secondary amines, including neurotransmitters, leading to the reduction of oxygen to hydrogen peroxide. This enzyme preferentially oxidizes serotonin, a key neurotransmitter involved in mood regulation.

Therapeutic significance:

The enzyme's link to Brunner syndrome, a form of X-linked non-dysmorphic mild intellectual disability characterized by borderline intellectual deficit and abnormal behavior, underscores its therapeutic significance. Understanding the role of Amine oxidase [flavin-containing] A could open doors to potential therapeutic strategies for managing not only Brunner syndrome but also other conditions influenced by serotonin levels.