Focused On-demand Library for Histone acetyltransferase KAT2A

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.

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 high-tech, dedicated method is applied to construct targeted 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

Q92830

UPID:

KAT2A_HUMAN

Alternative names:

General control of amino acid synthesis protein 5-like 2; Histone acetyltransferase GCN5; Histone glutaryltransferase KAT2A; Histone succinyltransferase KAT2A; Lysine acetyltransferase 2A; STAF97

Alternative UPACC:

Q92830; Q8N1A2; Q9UCW1

Background:

Histone acetyltransferase KAT2A, also known as General control of amino acid synthesis protein 5-like 2, plays a pivotal role in epigenetic transcription activation through its diverse enzymatic activities. It functions as an acetyltransferase, glutaryltransferase, succinyltransferase, or malonyltransferase, impacting histone modifications and non-histone protein acetylation. This protein is crucial in processes like memory consolidation, T-cell activation, and embryonic stem cell pluripotency.

Therapeutic significance:

Understanding the role of Histone acetyltransferase KAT2A could open doors to potential therapeutic strategies. Its involvement in critical cellular processes and epigenetic regulation highlights its potential as a target in diseases where these pathways are dysregulated.