AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Histone H2A type 2-A

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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. Our partner 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.

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q6FI13

UPID:

H2A2A_HUMAN

Alternative names:

H2A-clustered histone 18; H2A-clustered histone 19; Histone H2A.2; Histone H2A/o

Alternative UPACC:

Q6FI13; B2R5F0; P20670

Background:

Histone H2A type 2-A, also known as H2A-clustered histone 18, H2A-clustered histone 19, Histone H2A.2, and Histone H2A/o, is a core component of the nucleosome. Nucleosomes wrap and compact DNA into chromatin, crucial for transcription regulation, DNA repair, DNA replication, and chromosomal stability. The regulation of DNA accessibility is mediated through a complex set of histone post-translational modifications, known as the histone code, and nucleosome remodeling.

Therapeutic significance:

Understanding the role of Histone H2A type 2-A could open doors to potential therapeutic strategies.

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