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.


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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q9H7Z6

UPID:
KAT8_HUMAN

ALTERNATIVE NAMES:
Lysine acetyltransferase 8; MOZ, YBF2/SAS3, SAS2 and TIP60 protein 1

ALTERNATIVE UPACC:
Q9H7Z6; A8K4Z1; G5E9P2; Q659G0; Q7LC17; Q8IY59; Q8WYB4; Q8WZ14; Q9HAC5; Q9NR35

BACKGROUND:
The enzyme Histone acetyltransferase KAT8, with alternative names such as MOZ and TIP60 protein 1, is integral to the acetylation of histone H4, a post-translational modification key to DNA repair, replication, and gene expression. Its involvement in the MSL and NSL complexes underlines its critical role in chromatin remodeling and cellular homeostasis.

THERAPEUTIC SIGNIFICANCE:
Given its association with Li-Ghorbani-Weisz-Hubshman syndrome, KAT8 emerges as a significant target in understanding neurodevelopmental disorders. The exploration of KAT8's enzymatic pathways could unveil novel therapeutic interventions, making it a focal point in drug discovery for genetic syndromes.

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