AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calbindin

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across 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

P05937

UPID:

CALB1_HUMAN

Alternative names:

Calbindin D28; D-28K; Vitamin D-dependent calcium-binding protein, avian-type

Alternative UPACC:

P05937; B2R696; B7Z9J4

Background:

Calbindin, also known as Calbindin D28, D-28K, and Vitamin D-dependent calcium-binding protein, plays a crucial role in buffering cytosolic calcium levels. It is involved in the regulation of calcium homeostasis by potentially stimulating membrane Ca(2+)-ATPases and 3',5'-cyclic nucleotide phosphodiesterases, which are essential for cellular signaling and function.

Therapeutic significance:

Understanding the role of Calbindin could open doors to potential therapeutic strategies. Its involvement in calcium homeostasis presents it as a key player in cellular health, with implications for diseases where calcium regulation is disrupted.

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