Focused On-demand Library for Histone acetyltransferase KAT5

Focused On-demand Libraries - Receptor.AI 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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Q92993

UPID:
KAT5_HUMAN

ALTERNATIVE NAMES:
60 kDa Tat-interactive protein; Histone acetyltransferase HTATIP; Lysine acetyltransferase 5; Protein 2-hydroxyisobutyryltransferase KAT5; Protein acetyltransferase KAT5; Protein crotonyltransferase KAT5; cPLA(2)-interacting protein

ALTERNATIVE UPACC:
Q92993; B4E3C7; C9JL99; O95624; Q13430; Q17RW5; Q561W3; Q6GSE8; Q9BWK7

BACKGROUND:
The protein KAT5, known for its roles in acetylating histones H2A and H4, is crucial for gene expression regulation and DNA damage response. As part of the NuA4 complex, KAT5 facilitates transcriptional activation, apoptosis, and DNA repair, highlighting its significance in maintaining genomic stability and cellular health.

THERAPEUTIC SIGNIFICANCE:
Given KAT5's critical function in neurodevelopmental disorders, exploring its mechanisms offers promising avenues for therapeutic intervention. The protein's direct link to disease pathogenesis underscores the importance of targeting KAT5 in drug discovery efforts to combat these debilitating conditions.

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