AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lysine-specific demethylase 5C

Available from Reaxense
Predicted by Alphafold

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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening 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.

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

P41229

UPID:

KDM5C_HUMAN

Alternative names:

Histone demethylase JARID1C; Jumonji/ARID domain-containing protein 1C; Protein SmcX; Protein Xe169; [histone H3]-trimethyl-L-lysine(4) demethylase 5C

Alternative UPACC:

P41229; B0QZ44; B4E3I2; F5H3T1; Q5JUX3; Q5JUX4; Q5JUX5; Q7Z5S5

Background:

Lysine-specific demethylase 5C, known as Histone demethylase JARID1C, plays a pivotal role in histone code by specifically demethylating 'Lys-4' of histone H3. This action does not extend to other lysine sites on histone H3 or H4, highlighting its specificity. It is involved in transcriptional repression of neuronal genes, crucial for maintaining neuron-restrictive silencer elements.

Therapeutic significance:

The protein's mutation is linked to Intellectual developmental disorder, X-linked, syndromic, Claes-Jensen type, characterized by intellectual disability and potentially progressive spastic paraplegia. Understanding the role of Lysine-specific demethylase 5C could open doors to potential therapeutic strategies for this disorder.

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