Focused On-demand Library for Histone deacetylase 9

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q9UKV0

UPID:

HDAC9_HUMAN

Alternative names:

Histone deacetylase 7B; Histone deacetylase-related protein; MEF2-interacting transcription repressor MITR

Alternative UPACC:

Q9UKV0; A7E2F3; B7Z4I4; B7Z917; B7Z928; B7Z940; C9JS87; E7EX34; F8W9E0; O94845; O95028; Q2M2R6; Q86SL1; Q86US3

Background:

Histone deacetylase 9 (HDAC9), also known as Histone deacetylase 7B, plays a crucial role in the deacetylation of lysine residues on core histones, affecting transcriptional regulation, cell cycle progression, and developmental events. It represses MEF2-dependent transcription and is involved in heart development and neuron protection.

Therapeutic significance:

Understanding the role of Histone deacetylase 9 could open doors to potential therapeutic strategies, particularly in the context of heart development and neuroprotection.