Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
Q8TDZ2

UPID:
MICA1_HUMAN

ALTERNATIVE NAMES:
Molecule interacting with CasL protein 1; NEDD9-interacting protein with calponin homology and LIM domains

ALTERNATIVE UPACC:
Q8TDZ2; B7Z3R5; E1P5F0; Q7Z633; Q8IVS9; Q96G47; Q9H6X6; Q9H7I0; Q9HAA1; Q9UFF7

BACKGROUND:
The protein [F-actin]-monooxygenase MICAL1, known for its alternative names Molecule interacting with CasL protein 1 and NEDD9-interacting protein with calponin homology and LIM domains, is integral to actin cytoskeleton dynamics and cellular redox regulation. It mediates the oxidation of actin, facilitating filament disassembly and impacting cell morphology and motility. Additionally, MICAL1's enzymatic activity extends to producing H(2)O(2) in the absence of actin, linking it to cellular oxidative stress responses. It plays a crucial role in apoptosis regulation, neuronal connectivity, and vesicle trafficking, highlighting its importance in cellular homeostasis and signaling.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of [F-actin]-monooxygenase MICAL1 could open doors to potential therapeutic strategies.

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