Focused On-demand Library for [F-actin]-monooxygenase MICAL1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening 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

Reaxense

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:

[F-actin]-monooxygenase MICAL1, also known as Molecule interacting with CasL protein 1 and NEDD9-interacting protein with calponin homology and LIM domains, plays a pivotal role in cellular processes. It promotes the depolymerization of F-actin by oxidizing specific methionine residues, leading to actin filament disassembly. Beyond its role in actin dynamics, MICAL1 functions as a NADPH oxidase in the absence of actin, generating H(2)O(2). It also serves as a cytoskeletal regulator, connecting NEDD9 to intermediate filaments, and acts as a negative regulator of apoptosis. Its involvement in the nervous system includes the regulation of lamina-specific connectivity and the distribution of secretory vesicles.

Therapeutic significance:

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