Focused On-demand Library for Thymidine kinase 2, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

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.

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 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 utilise our cutting-edge, exclusive workflow to develop focused 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

O00142

UPID:

KITM_HUMAN

Alternative names:

2'-deoxyuridine kinase TK2; Deoxycytidine kinase TK2; Mt-TK

Alternative UPACC:

O00142; B4DGJ7; B4DZK7; B7ZAB1; E5KNQ5; E9PH08; O15238

Background:

Thymidine kinase 2, mitochondrial (TK2), also known as 2'-deoxyuridine kinase TK2 and Deoxycytidine kinase TK2, plays a crucial role in the phosphorylation of thymidine, deoxycytidine, and deoxyuridine within the mitochondrial matrix. This enzyme is pivotal for mtDNA synthesis, especially in non-replicating cells where cytosolic dNTP synthesis is reduced, relying solely on TK2 and DGUOK.

Therapeutic significance:

TK2 is linked to mitochondrial DNA depletion syndrome 2, characterized by muscle weakness and mtDNA depletion in skeletal muscle, and Progressive external ophthalmoplegia with mitochondrial DNA deletions. Understanding TK2's role could lead to novel therapeutic strategies for these mitochondrial disorders.