Focused On-demand Library for Probable phospholipid-transporting ATPase IIA

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.

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.

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 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

O75110

UPID:

ATP9A_HUMAN

Alternative names:

ATPase class II type 9A

Alternative UPACC:

O75110; E1P5Y3; E1P5Y4; Q5TFW5; Q5TFW6; Q5TFW9; Q6ZMF3; Q9NQK6; Q9NQK7

Background:

The Probable phospholipid-transporting ATPase IIA, also known as ATPase class II type 9A, is pivotal in regulating membrane trafficking, including endosome to plasma membrane recycling and endosome to trans-Golgi network retrograde transport. It activates RAB5 and RAB11, and in complex with MON2 and DOP1B, it oversees SNX3 retromer-mediated endosomal sorting of WLS, crucial for Wnt morphogen transport in development. Additionally, it plays a role in intercellular communication by modulating exosome release and is essential for maintaining neurite morphology and synaptic transmission.

Therapeutic significance:

Linked to a neurodevelopmental disorder characterized by developmental delay, intellectual impairment, and behavioral abnormalities, understanding the role of Probable phospholipid-transporting ATPase IIA could open doors to potential therapeutic strategies.