AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA polymerase iota

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q9UNA4

UPID:

POLI_HUMAN

Alternative names:

Eta2; RAD30 homolog B

Alternative UPACC:

Q9UNA4; Q8N590; Q9H0S1; Q9NYH6

Background:

DNA polymerase iota, known alternatively as Eta2 or RAD30 homolog B, plays a crucial role in DNA repair, particularly in error-prone translesion synthesis. This unique enzyme favors Hoogsteen base-pairing and exhibits distinct fidelity depending on the template, inserting the correct base opposite an adenosine template with high fidelity, while showing lower fidelity and efficiency opposite a thymidine template.

Therapeutic significance:

Understanding the role of DNA polymerase iota could open doors to potential therapeutic strategies, especially in enhancing the precision of DNA repair mechanisms and potentially targeting conditions where DNA repair is compromised.

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