AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Homeobox expressed in ES cells 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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 high-tech, dedicated method is applied to construct targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of 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

Q9UBX0

UPID:

HESX1_HUMAN

Alternative names:

Homeobox protein ANF

Alternative UPACC:

Q9UBX0; Q52LC5; Q99667

Background:

Homeobox expressed in ES cells 1 (HESX1), also known as Homeobox protein ANF, plays a pivotal role in the development of the forebrain, eyes, and other anterior structures. It functions as a possible transcriptional repressor, binding to specific DNA sequences to regulate gene expression. HESX1's interaction with PROP1 is crucial for the normal development of olfactory placodes and the pituitary gland.

Therapeutic significance:

HESX1 is implicated in several developmental disorders, including Septooptic dysplasia, Growth hormone deficiency with pituitary anomalies, and Combined pituitary hormone deficiency. Understanding the role of HESX1 could open doors to potential therapeutic strategies for these conditions.

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