AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Complement factor I

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.

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