AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Grainyhead-like protein 3 homolog

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

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.

 Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

Q8TE85

UPID:

GRHL3_HUMAN

Alternative names:

Sister of mammalian grainyhead; Transcription factor CP2-like 4

Alternative UPACC:

Q8TE85; A2A297; B2RCL1; G3XAF0; Q5TH78; Q86Y06; Q8N407

Background:

Grainyhead-like protein 3 homolog, also known as Sister of mammalian grainyhead and Transcription factor CP2-like 4, plays pivotal roles in primary neurulation and the differentiation of stratified epithelia. It binds directly to DNA, acting as both an activator and repressor of target genes. This protein exhibits redundancy with GRHL2 in epidermal morphogenesis and wound repair, and is crucial for epidermal barrier formation and repair post-immune-mediated damage.

Therapeutic significance:

Grainyhead-like protein 3 homolog is implicated in Van der Woude syndrome 2, a developmental disorder characterized by lip and palate anomalies. Understanding its role could unveil novel therapeutic strategies for this and potentially other epithelial barrier-related conditions.

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