Focused On-demand Library for DNA topoisomerase 3-alpha

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q13472

UPID:

TOP3A_HUMAN

Alternative names:

DNA topoisomerase III alpha

Alternative UPACC:

Q13472; A8KA61; B4DK80; D3DXC7; Q13473

Background:

DNA topoisomerase 3-alpha plays a pivotal role in DNA replication and transcription by alleviating supercoiling and torsional tension. It achieves this through a unique mechanism of transiently cleaving and rejoining one DNA strand, facilitating the removal of DNA supercoils. Additionally, as a crucial component of the RMI complex, it aids in chromosome separation and limits DNA crossover formation by processing homologous recombination intermediates. Its activity extends to mtDNA, where it is indispensable for decatenation and segregation post-replication.

Therapeutic significance:

DNA topoisomerase 3-alpha's involvement in Microcephaly, growth restriction, and increased sister chromatid exchange 2, as well as Progressive external ophthalmoplegia with mitochondrial DNA deletions, underscores its therapeutic potential. Targeting the protein's unique mechanisms could lead to innovative treatments for these genetic disorders, highlighting the importance of further research into its functions and disease associations.