Focused On-demand Library for Tyrosyl-DNA phosphodiesterase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

O95551

UPID:

TYDP2_HUMAN

Alternative names:

5'-tyrosyl-DNA phosphodiesterase; ETS1-associated protein 2; ETS1-associated protein II; TRAF and TNF receptor-associated protein; Tyrosyl-RNA phosphodiesterase; VPg unlinkase

Alternative UPACC:

O95551; B4DKL8; B4DQ95; Q2TBE2; Q5JYM0; Q7Z6U5; Q9NUK5; Q9NYY9

Background:

Tyrosyl-DNA phosphodiesterase 2 (TDP2) is a pivotal enzyme in DNA repair, known for its ability to remove a variety of covalent adducts from DNA. It plays a crucial role in the hydrolysis of dead-end complexes between DNA and topoisomerase 2, facilitating the repair of DNA double-strand breaks without the need for nuclease activity. TDP2's action is essential for maintaining the integrity of genetic information and ensuring the smooth transcription of genes critical for neurological development.

Therapeutic significance:

The involvement of TDP2 in Spinocerebellar ataxia, autosomal recessive, 23 (SCAR23), a disorder characterized by epilepsy, intellectual disability, and gait ataxia, underscores its therapeutic significance. Understanding the role of TDP2 could open doors to potential therapeutic strategies for treating SCAR23 and possibly other neurological disorders.