Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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.


We use our state-of-the-art dedicated workflow for designing focused libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse 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
Receptor.AI
 
UPACC
P04908

UPID:
H2A1B_HUMAN

ALTERNATIVE NAMES:
Histone H2A.2; Histone H2A/a; Histone H2A/m

ALTERNATIVE UPACC:
P04908; P28001; Q76P63

BACKGROUND:
Histone H2A type 1-B/E plays a pivotal role in chromatin structure and function, serving as a key component of the nucleosome. This protein, with alternative names Histone H2A.2, Histone H2A/a, and Histone H2A/m, is integral to compacting DNA into chromatin, thereby regulating access to DNA for transcription, repair, replication, and maintaining chromosomal integrity. The histone code, a complex set of histone modifications, alongside nucleosome remodeling, governs DNA accessibility.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Histone H2A type 1-B/E offers a promising pathway to uncover novel therapeutic approaches, particularly in the realms of transcription regulation, DNA repair, replication, and ensuring chromosomal stability.

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