Focused On-demand Libraries - Receptor.AI 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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


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 screening 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
Receptor.AI
 
UPACC
Q6GMV2

UPID:
SMYD5_HUMAN

ALTERNATIVE NAMES:
Protein NN8-4AG; Retinoic acid-induced protein 15; SET and MYND domain-containing protein 5; [histone H4]-lysine20 N-trimethyltransferase SMYD5

ALTERNATIVE UPACC:
Q6GMV2; D6W5H3; Q13558

BACKGROUND:
The enzyme [histone H4]-lysine20 N-trimethyltransferase SMYD5, known for its involvement in the repression of inflammatory genes in macrophages and maintenance of embryonic stem cell properties, is a key player in epigenetic mechanisms. By depositing H4K20me3 marks, SMYD5 silences differentiation genes in stem cells and ensures genome stability by repressing repetitive DNA elements, highlighting its importance in cellular differentiation and genomic integrity.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of [histone H4]-lysine20 N-trimethyltransferase SMYD5 offers a promising pathway to developing novel therapeutic approaches.

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