Focused On-demand Library for DNA polymerase eta

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9Y253

UPID:

POLH_HUMAN

Alternative names:

RAD30 homolog A; Xeroderma pigmentosum variant type protein

Alternative UPACC:

Q9Y253; Q7L8E3; Q96BC4; Q9BX13

Background:

DNA polymerase eta, also known as RAD30 homolog A and Xeroderma pigmentosum variant type protein, plays a crucial role in DNA repair through translesion synthesis (TLS). It is specifically involved in bypassing DNA lesions, inserting nucleotides opposite the lesion, and is particularly important for repairing UV-induced pyrimidine dimers. Despite its correct base insertion, it may lead to base transitions and transversions, highlighting its complex role in DNA synthesis and repair.

Therapeutic significance:

Given its pivotal role in repairing UV-induced DNA damage, DNA polymerase eta is directly linked to Xeroderma pigmentosum variant type, a condition characterized by heightened sensitivity to sunlight and a predisposition to skin cancers. Understanding the role of DNA polymerase eta could open doors to potential therapeutic strategies for mitigating the effects of UV-induced DNA damage and preventing the onset of skin cancers in susceptible individuals.