Focused On-demand Library for Cilia- and flagella-associated protein 53

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

Q96M91

UPID:

CFA53_HUMAN

Alternative names:

Coiled-coil domain-containing protein 11

Alternative UPACC:

Q96M91; B4DXT1

Background:

Cilia- and flagella-associated protein 53, also known as Coiled-coil domain-containing protein 11, plays a pivotal role in the structure and function of motile cilia. This protein is a part of the microtubule inner protein (MIP) complex within dynein-decorated doublet microtubules (DMTs) in the cilia axoneme, essential for the beating of motile cilia. Its activity is crucial for the establishment of organ laterality during embryogenesis, influencing the correct placement of thoracoabdominal organs.

Therapeutic significance:

Given its involvement in Heterotaxy, visceral, 6, autosomal, a disorder characterized by severe complex cardiac malformations and disrupted organ placement, understanding the role of Cilia- and flagella-associated protein 53 could open doors to potential therapeutic strategies. Targeting this protein's function might offer new avenues for correcting the developmental anomalies associated with this condition.