Focused On-demand Library for Tyrosyl-DNA phosphodiesterase 2

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.

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 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

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.