AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 5'-deoxynucleotidase HDDC2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

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

Q7Z4H3

UPID:

HDDC2_HUMAN

Alternative names:

HD domain-containing protein 2; Hepatitis C virus NS5A-transactivated protein 2

Alternative UPACC:

Q7Z4H3; Q5TDQ4; Q6NZ49; Q9BTT2; Q9BV31; Q9Y3D1

Background:

5'-deoxynucleotidase HDDC2, also known as HD domain-containing protein 2 and Hepatitis C virus NS5A-transactivated protein 2, plays a crucial role in cellular metabolism by catalyzing the dephosphorylation of nucleoside 5'-monophosphates. This enzymatic activity is essential for the regulation of nucleotide pools within the cell, ensuring the proper balance for DNA replication and repair processes.

Therapeutic significance:

Understanding the role of 5'-deoxynucleotidase HDDC2 could open doors to potential therapeutic strategies. Its pivotal function in nucleotide metabolism positions it as a key target for interventions in diseases where DNA replication and repair mechanisms are compromised.

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