Focused On-demand Library for Histone H3.3

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

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

P84243

UPID:

H33_HUMAN

Alternative names:

Alternative UPACC:

P84243; P06351; P33155; Q5VV55; Q5VV56; Q66I33; Q9V3W4

Background:

Histone H3.3, encoded by the gene with accession number P84243, is a variant histone that replaces conventional H3 in a wide range of nucleosomes in active genes. It is the predominant form of histone H3 in non-dividing cells and is incorporated into chromatin independently of DNA synthesis. This protein plays a crucial role in transcription regulation, DNA repair, DNA replication, and chromosomal stability through its involvement in chromatin structure and function.

Therapeutic significance:

Histone H3.3 is implicated in the pathogenesis of gliomas, including glioblastoma multiforme and diffuse intrinsic pontine glioma, through mutations that affect post-translational modifications. It is also associated with Bryant-Li-Bhoj neurodevelopmental syndrome 1 and 2, caused by variants in genes encoding this histone. Understanding the role of Histone H3.3 could open doors to potential therapeutic strategies for these conditions.