AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 45 kDa calcium-binding protein

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.

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 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 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.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q9BRK5

UPID:

CAB45_HUMAN

Alternative names:

Stromal cell-derived factor 4

Alternative UPACC:

Q9BRK5; B1AME5; B1AME6; B2RDF1; B4DSM1; Q53G52; Q53HQ9; Q8NBQ3; Q96AA1; Q9NZP7; Q9UN53

Background:

The 45 kDa calcium-binding protein, also known as Stromal cell-derived factor 4, plays a crucial role in cellular processes. It is involved in regulating calcium-dependent activities within the endoplasmic reticulum lumen and post-ER compartment. Additionally, its isoform 5 is implicated in the exocytosis of zymogens by pancreatic acini, highlighting its importance in digestive enzyme secretion.

Therapeutic significance:

Understanding the role of the 45 kDa calcium-binding protein could open doors to potential therapeutic strategies. Its involvement in calcium regulation and exocytosis processes makes it a promising target for developing treatments aimed at disorders related to calcium homeostasis and pancreatic function.

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