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:
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.