AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 5' exonuclease Apollo

Available from Reaxense
Predicted by Alphafold

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.

Our high-tech, dedicated method is applied to construct targeted 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

Q9H816

UPID:

DCR1B_HUMAN

Alternative names:

Beta-lactamase DCLRE1B; DNA cross-link repair 1B protein; SNM1 homolog B

Alternative UPACC:

Q9H816; Q9H9E5

Background:

5' exonuclease Apollo, also known as Beta-lactamase DCLRE1B, plays a pivotal role in telomere maintenance and protection. It ensures telomeres do not fuse by preventing non-homologous end-joining (NHEJ)-mediated repair and is crucial for telomeric loop formation. Additionally, it responds to DNA damage and possesses beta-lactamase activity.

Therapeutic significance:

Apollo's malfunction is linked to Dyskeratosis congenita, autosomal recessive, 8, characterized by bone marrow failure and telomere instability. Understanding Apollo's function could lead to novel treatments for telomere-related disorders, offering hope for patients with Dyskeratosis congenita and potentially other telomere instability syndromes.

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