AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Histone acetyltransferase type B catalytic subunit

Available from Reaxense
Predicted by Alphafold

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.

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 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 sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

O14929

UPID:

HAT1_HUMAN

Alternative names:

Histone acetyltransferase 1

Alternative UPACC:

O14929; Q49A44; Q53QF0; Q53SU4; Q6P594; Q8WWB9

Background:

Histone acetyltransferase type B catalytic subunit, also known as Histone acetyltransferase 1, is pivotal in cell cycle progression, glucose metabolism, histone production, and DNA damage repair. It acetylates histone H4 at 'Lys-5' and 'Lys-12', and to a lesser extent, histone H2A at 'Lys-5', facilitating chromatin replication and acetylation. Its role in S-phase entry, progression, and promoting homologous recombination in DNA repair underscores its importance in cellular functions.

Therapeutic significance:

Understanding the role of Histone acetyltransferase type B catalytic subunit could open doors to potential therapeutic strategies.

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