Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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 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
Receptor.AI
 
UPACC
Q6PL18

UPID:
ATAD2_HUMAN

ALTERNATIVE NAMES:
AAA nuclear coregulator cancer-associated protein

ALTERNATIVE UPACC:
Q6PL18; Q14CR1; Q658P2; Q68CQ0; Q6PJV6; Q8N890; Q9UHS5

BACKGROUND:
The ATPase family AAA domain-containing protein 2, known alternatively as AAA nuclear coregulator cancer-associated protein, is implicated in the estrogen-induced cell proliferation pathway. It acts as a transcriptional coactivator for ESR1, facilitating the expression of key estradiol target genes and playing a significant role in histone hyperacetylation and gene regulation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of ATPase family AAA domain-containing protein 2 offers promising avenues for developing therapeutic interventions, particularly for conditions related to its role in breast cancer cell proliferation and cell cycle progression.

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