AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Polyamine deacetylase HDAC10

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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 employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

Q969S8

UPID:

HDA10_HUMAN

Alternative names:

Histone deacetylase 10

Alternative UPACC:

Q969S8; Q08AP4; Q6STF9; Q96P77; Q96P78; Q9H028; Q9UGX1; Q9UGX2

Background:

Polyamine deacetylase HDAC10, alternatively known as Histone deacetylase 10, is a crucial enzyme with a preference for N(8)-acetylspermidine. It exhibits activity towards acetylcadaverine and acetylputrescine, with limited action on diacetylspermidine and minimal to no activity on N(1)-acetylspermidine. Notably, it has been observed to possess histone deacetylase activity in vitro, suggesting a role in chromatin remodeling. Additionally, HDAC10 is implicated in MSH2 deacetylation, autophagy promotion, particularly in neuroblastoma cells, and homologous recombination, highlighting its multifaceted biological functions.

Therapeutic significance:

Understanding the role of Polyamine deacetylase HDAC10 could open doors to potential therapeutic strategies.

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