Explore the Potential with AI-Driven Innovation
The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q13547
UPID:
HDAC1_HUMAN
Alternative names:
Protein deacetylase HDAC1; Protein decrotonylase HDAC1
Alternative UPACC:
Q13547; Q92534
Background:
Histone deacetylase 1 (HDAC1) plays a pivotal role in epigenetic regulation, influencing transcriptional repression, cell cycle progression, and developmental events through the deacetylation of lysine residues on core histones. It forms part of large multiprotein complexes, including the NuRD complex for chromatin remodeling and the BRG1-RB1-HDAC1 complex, which regulates transcription in neurons. HDAC1 also targets non-histone proteins such as NR1D2 and RELA, modulating their activity and impacting transcriptional regulation.
Therapeutic significance:
Understanding the role of Histone deacetylase 1 could open doors to potential therapeutic strategies.