AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Histone acetyltransferase KAT5

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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

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

Reaxense

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:

Histone acetyltransferase KAT5, also known as 60 kDa Tat-interactive protein, plays a pivotal role in transcriptional activation, DNA repair, and cell cycle regulation. It functions as a catalytic subunit of the NuA4 histone acetyltransferase complex, modifying nucleosomal histones H2A and H4, which is essential for transcriptional activation and DNA double-strand break repair. KAT5's acetylation of non-histone proteins further underscores its versatile role in cellular processes.

Therapeutic significance:

KAT5's involvement in neurodevelopmental disorders with dysmorphic facies, sleep disturbance, and brain abnormalities highlights its potential as a therapeutic target. Understanding KAT5's role could open doors to novel therapeutic strategies for treating these complex conditions.

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