Focused On-demand Library for Histone PARylation factor 1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

Our high-tech, dedicated method is applied to construct targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive 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

Q9NWY4

UPID:

HPF1_HUMAN

Alternative names:

Alternative UPACC:

Q9NWY4

Background:

Histone PARylation factor 1 (HPF1) plays a pivotal role in the DNA damage response by acting as a cofactor for serine ADP-ribosylation, a critical modification for DNA repair. It enhances the specificity of PARP1 and PARP2 towards serine residues, facilitating the recruitment and activation of repair factors through chromatin decompaction. HPF1's unique ability to modify the active site of PARP enzymes and regulate poly-ADP-ribose chain length underscores its essential function in maintaining genomic stability.

Therapeutic significance:

Understanding the role of Histone PARylation factor 1 could open doors to potential therapeutic strategies. Its central function in DNA repair and the regulation of PARP enzymes positions HPF1 as a promising target for developing novel treatments for diseases characterized by genomic instability.