AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Coiled-coil and C2 domain-containing protein 1A

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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.

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

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide 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

Q6P1N0

UPID:

C2D1A_HUMAN

Alternative names:

Akt kinase-interacting protein 1; Five prime repressor element under dual repression-binding protein 1; Putative NF-kappa-B-activating protein 023N

Alternative UPACC:

Q6P1N0; Q7Z435; Q86XV0; Q8NF89; Q9H603; Q9NXI1

Background:

Coiled-coil and C2 domain-containing protein 1A, also known as Akt kinase-interacting protein 1, plays a pivotal role in neuronal cell functions. It specifically binds to the DRE, repressing HTR1A gene transcription, crucial in anxiety and depression. Its unique ability to act differently based on its localization, from a scaffold protein in the PI3K/PDK1/AKT pathway to a repressor of HTR1A in the nucleus, underscores its versatility.

Therapeutic significance:

Linked to Intellectual developmental disorder, autosomal recessive 3, understanding Coiled-coil and C2 domain-containing protein 1A's role could unveil new therapeutic strategies, especially in neurodevelopmental disorders.

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