Focused On-demand Library for [F-actin]-monooxygenase MICAL3

Focused On-demand Libraries - Reaxense 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 our partner Reaxense.

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 sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Reaxense

upacc

Q7RTP6

UPID:

MICA3_HUMAN

Alternative names:

Molecule interacting with CasL protein 3

Alternative UPACC:

Q7RTP6; B2RXJ5; E9PEF0; O94909; Q5U4P4; Q6ICK4; Q96DF2; Q9P2I3

Background:

[F-actin]-monooxygenase MICAL3, also known as Molecule interacting with CasL protein 3, plays a pivotal role in cellular dynamics by mediating the depolymerization of F-actin. This process is crucial for actin filament disassembly, preventing repolymerization, and is facilitated through the oxidation of specific methionine residues on actin. Beyond its role in actin dynamics, MICAL3 functions as a NADPH oxidase in the absence of actin, producing H(2)O(2). It also serves as a Rab effector protein, contributing to vesicle trafficking, exocytic vesicles tethering, and fusion, with its monooxygenase activity being essential for these processes. MICAL3's involvement extends to cytokinesis and the stabilization/maturing of the intercellular bridge, promoting the recruitment of Rab8 and ERC1.

Therapeutic significance:

Understanding the role of [F-actin]-monooxygenase MICAL3 could open doors to potential therapeutic strategies.