Focused On-demand Library for Histone deacetylase 1

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
Q13547

UPID:
HDAC1_HUMAN

ALTERNATIVE NAMES:
Protein deacetylase HDAC1; Protein decrotonylase HDAC1

ALTERNATIVE UPACC:
Q13547; Q92534

BACKGROUND:
Histone deacetylase 1 (HDAC1) is integral to transcriptional regulation, cell cycle control, and development, acting through deacetylation of histone and non-histone proteins. It is a component of several key protein complexes, including NuRD for chromatin remodeling and a complex with BRG1 and RB1 that influences neuron resting state. HDAC1's activity extends to modifying the function of proteins like SP1, SP3, and RELA, thereby influencing their regulatory roles in gene expression.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Histone deacetylase 1 reveals its potential as a target for innovative therapeutic interventions.

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