Focused On-demand Library for Deoxycytidine kinase

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised 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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P27707

UPID:

DCK_HUMAN

Alternative names:

Deoxyadenosine kinase; Deoxyguanosine kinase

Alternative UPACC:

P27707; B2R8V6; Q5TZY7; Q6FI11

Background:

Deoxycytidine kinase, also known as Deoxyadenosine kinase and Deoxyguanosine kinase, plays a pivotal role in cellular metabolism by phosphorylating deoxyribonucleosides including deoxycytidine, deoxyguanosine, and deoxyadenosine. This enzyme exhibits broad substrate specificity without selectivity based on substrate chirality, highlighting its versatile function in nucleoside metabolism.

Therapeutic significance:

Understanding the role of Deoxycytidine kinase could open doors to potential therapeutic strategies. Its essential function in the phosphorylation of nucleoside analogs, widely used as antiviral and chemotherapeutic agents, underscores its potential as a target for drug discovery efforts aimed at enhancing the efficacy of these treatments.