Focused On-demand Libraries - Receptor.AI 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. Reaxense helps in synthesizing and delivering these compounds.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


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
Receptor.AI
 
UPACC
P0DP23

UPID:
CALM1_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P0DP23; P02593; P62158; P70667; P99014; Q13942; Q53S29; Q61379; Q61380; Q96HK3

BACKGROUND:
Calmodulin-1, a key mediator in calcium signaling pathways, regulates a wide array of cellular functions by modulating enzymes, ion channels, and other proteins through calcium binding. Its regulatory role extends to vital processes including muscle contraction, neuronal activity, and heart rhythm, demonstrating its broad impact on human health.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Calmodulin-1 could open doors to potential therapeutic strategies. Its direct involvement in severe cardiac disorders, such as CPVT4 and Long QT syndrome 14, underscores its potential as a therapeutic target, offering hope for innovative treatments for these and possibly other calcium signaling-related diseases.

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