Focused On-demand Library for Complement factor I

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 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

P05156

UPID:

CFAI_HUMAN

Alternative names:

C3B/C4B inactivator

Alternative UPACC:

P05156; O60442

Background:

Complement factor I, also known as C3B/C4B inactivator, is a trypsin-like serine protease pivotal in immune response regulation. It controls all complement pathways by cleaving specific peptide bonds in C3b and C4b, rendering these proteins inactive. This action is facilitated by cofactors such as factor H, C4BP, membrane cofactor protein/CD46, and CR1, which are present on healthy cells to prevent undesired complement activation.

Therapeutic significance:

Complement factor I plays a crucial role in diseases like atypical Hemolytic uremic syndrome, Complement factor I deficiency, and age-related Macular degeneration. Its involvement in these conditions highlights its potential as a target for therapeutic intervention, offering hope for treatments that could significantly improve patient outcomes.