AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Histone deacetylase 5

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted 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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9UQL6

UPID:

HDAC5_HUMAN

Alternative names:

Antigen NY-CO-9

Alternative UPACC:

Q9UQL6; C9JFV9; O60340; O60528; Q96DY4

Background:

Histone deacetylase 5 (HDAC5), also known as Antigen NY-CO-9, plays a pivotal role in the deacetylation of lysine residues on core histones, marking them for epigenetic repression. This process is crucial for transcriptional regulation, cell cycle progression, and developmental events. HDAC5 is a key player in muscle maturation, repressing the transcription of myocyte enhancer MEF2C and facilitating muscle differentiation by relocating to the cytoplasm. Additionally, it is involved in the MTA1-mediated epigenetic regulation of ESR1 expression in breast cancer and acts as a corepressor of RARA, influencing the inflammatory response.

Therapeutic significance:

Understanding the role of Histone deacetylase 5 could open doors to potential therapeutic strategies.

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