Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


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.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
O94851

UPID:
MICA2_HUMAN

ALTERNATIVE NAMES:
MICAL C-terminal-like protein; Molecule interacting with CasL protein 2

ALTERNATIVE UPACC:
O94851; A0A2R8YFA9; B4DGZ0; B7Z849; D3DQW5; G3XAC8; Q5KTR3; Q5KTR4; Q6ZW33; Q7RTP7; Q7Z3A8; Q96JU6

BACKGROUND:
The protein [F-actin]-monooxygenase MICAL2, with alternative names such as MICAL C-terminal-like protein, is a key regulator of actin filament dynamics. It mediates the oxidation of actin, leading to the disassembly of actin filaments, and plays a crucial role in the disassembly of branched actin networks. Additionally, MICAL2 is a significant player in the SRF signaling pathway, influencing gene transcription in response to external stimuli.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of [F-actin]-monooxygenase MICAL2 offers a promising avenue for the development of novel therapeutic approaches. Its central role in actin dynamics and gene transcription regulation makes it a potential target for drugs aimed at treating diseases where these processes are dysregulated.

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