AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Gap junction alpha-1 protein

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 use our state-of-the-art dedicated workflow for designing focused libraries.

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

P17302

UPID:

CXA1_HUMAN

Alternative names:

Connexin-43; Gap junction 43 kDa heart protein

Alternative UPACC:

P17302; B2R5U9; Q6FHU1; Q9Y5I8

Background:

Gap junction alpha-1 protein, also known as Connexin-43 and Gap junction 43 kDa heart protein, plays a pivotal role in cell communication. It forms gap junctions, facilitating the transfer of ions and small molecules between adjacent cells, crucial for maintaining tissue homeostasis. Its involvement in potassium recycling in cochlear endolymph underscores its importance in hearing physiology.

Therapeutic significance:

Connexin-43's association with diseases such as Oculodentodigital dysplasia, Hypoplastic left heart syndrome 1, and various forms of syndactyly and keratodermia highlights its potential as a therapeutic target. Understanding the role of Gap junction alpha-1 protein could open doors to potential therapeutic strategies, especially in genetic disorders affecting the eyes, skin, and cardiovascular system.

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