Focused On-demand Library for ATPase family AAA domain-containing protein 2

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q6PL18

UPID:

ATAD2_HUMAN

Alternative names:

AAA nuclear coregulator cancer-associated protein

Alternative UPACC:

Q6PL18; Q14CR1; Q658P2; Q68CQ0; Q6PJV6; Q8N890; Q9UHS5

Background:

ATPase family AAA domain-containing protein 2, also known as AAA nuclear coregulator cancer-associated protein, plays a crucial role in the transcriptional coactivation of the nuclear receptor ESR1. It is essential for the expression of estradiol target genes such as CCND1, MYC, and E2F1, contributing to histone hyperacetylation and the recruitment or occupancy of CREBBP at ESR1 target gene promoters.

Therapeutic significance:

Understanding the role of ATPase family AAA domain-containing protein 2 could open doors to potential therapeutic strategies, especially in the context of estrogen-induced cell proliferation and cell cycle progression in breast cancer cells.